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 = 3.16485 3.16485 3.16485 Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000233173 secs Initial system volume: 31699.9931408946 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8925 ghost atom cutoff = 9.8925 binsize = 4.94625, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.8925 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) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17454.576 -17454.576 -17519.988 -17519.988 253.15 253.15 31699.993 31699.993 2204.0269 2204.0269 1000 -17388.749 -17388.749 -17452.999 -17452.999 248.65116 248.65116 31772.57 31772.57 2342.3599 2342.3599 Loop time of 30.962 on 1 procs for 1000 steps with 2000 atoms Performance: 2.791 ns/day, 8.601 hours/ns, 32.298 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.667 | 30.667 | 30.667 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10243 | 0.10243 | 0.10243 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16843 | 0.16843 | 0.16843 | 0.0 | 0.54 Other | | 0.02359 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 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) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17388.749 -17388.749 -17452.999 -17452.999 248.65116 248.65116 31772.57 31772.57 2342.3599 2342.3599 2000 -17387.29 -17387.29 -17449.489 -17449.489 240.71788 240.71788 31819.957 31819.957 -2136.0376 -2136.0376 Loop time of 35.7517 on 1 procs for 1000 steps with 2000 atoms Performance: 2.417 ns/day, 9.931 hours/ns, 27.971 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.259 | 35.259 | 35.259 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30647 | 0.30647 | 0.30647 | 0.0 | 0.86 Other | | 0.06372 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516742 ave 516742 max 516742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516742 Ave neighs/atom = 258.371 Neighbor list builds = 0 DDangerous 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) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17355.777 -17355.777 -17432.928 -17432.928 298.58109 298.58109 31842.382 31842.382 -2079.2021 -2079.2021 3000 -17359.852 -17359.852 -17443.875 -17443.875 325.17572 325.17572 31834.844 31834.844 -2386.6895 -2386.6895 Loop time of 35.6568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.423 ns/day, 9.905 hours/ns, 28.045 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.145 | 35.145 | 35.145 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17256 | 0.17256 | 0.17256 | 0.0 | 0.48 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.28597 | 0.28597 | 0.28597 | 0.0 | 0.80 Other | | 0.05345 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517128 ave 517128 max 517128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517128 Ave neighs/atom = 258.564 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) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17359.852 -17359.852 -17443.875 -17443.875 325.17572 325.17572 31834.844 31834.844 -2386.6895 -2386.6895 4000 -17355.558 -17355.558 -17438.88 -17438.88 322.46567 322.46567 31811.128 31811.128 462.02001 462.02001 Loop time of 35.2032 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.779 hours/ns, 28.406 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.841 | 34.841 | 34.841 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12244 | 0.12244 | 0.12244 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2263 | 0.2263 | 0.2263 | 0.0 | 0.64 Other | | 0.01354 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516988 ave 516988 max 516988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516988 Ave neighs/atom = 258.494 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) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17355.558 -17355.558 -17438.88 -17438.88 322.46567 322.46567 31811.128 31811.128 462.02001 462.02001 5000 -17357.955 -17357.955 -17435.637 -17435.637 300.63841 300.63841 31814.38 31814.38 462.76389 462.76389 Loop time of 34.9558 on 1 procs for 1000 steps with 2000 atoms Performance: 2.472 ns/day, 9.710 hours/ns, 28.608 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI t timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.826 | 34.826 | 34.826 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12256 | 0.12256 | 0.12256 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24696 | 0.24696 | 0.24696 | 0.0 | 0.70 Other | | 0.03339 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517382 ave 517382 max 517382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517382 Ave neighs/atom = 258.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.088680854493, Press = 254.291985628604 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17347.424 -17347.424 -17431.428 -17431.428 325.10444 325.10444 31839.448 31839.448 -1286.1502 -1286.1502 6000 -17345.63 -17345.63 -17428.437 -17428.437 320.46822 320.46822 31802.501 31802.501 2330.2325 2330.2325 Loop time of 36.0871 on 1 procs for 1000 steps with 2000 atoms Performance: 2.394 ns/day, 10.024 hours/ns, 27.711 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.56 | 35.56 | 35.56 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33052 | 0.33052 | 0.33052 | 0.0 | 0.92 Other | | 0.03404 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517038 ave 517038 max 517038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517038 Ave neighs/atom = 258.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.480119589098, Press = 26.1260804905954 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17345.63 -17345.63 -17428.437 -17428.437 320.46822 320.46822 31802.501 31802.501 2330.2325 2330.2325 7000 -17348.548 -17348.548 -17433.446 -17433.446 328.56302 328.56302 31798.643 31798.643 2681.0739 2681.0739 Loop time of 35.905 on 1 procs for 1000 steps with 2000 atoms Performance: 2.406 ns/day, 9.974 hours/ns, 27.851 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.601 | 35.601 | 35.601 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10266 | 0.10266 | 0.10266 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18795 | 0.18795 | 0.18795 | 0.0 | 0.52 Other | | 0.01334 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517394 ave 517394 max 517394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517394 Ave neighs/atom = 258.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.450176443424, Press = -13.8316425487598 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17348.548 -17348.548 -17433.446 -17433.446 328.56302 328.56302 31798.643 31798.643 2681.0739 2681.0739 8000 -17347.602 -17347.602 -17436.361 -17436.361 343.50496 343.50496 31809.63 31809.63 1456.436 1456.436 Loop time of 34.3469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.516 ns/day, 9.541 hours/ns, 29.115 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.051 | 34.051 | 34.051 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062373 | 0.062373 | 0.062373 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19998 | 0.19998 | 0.19998 | 0.0 | 0.58 Other | | 0.03356 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517228 ave 517228 max 517228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517228 Ave neighs/atom = 258.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.054607218479, Press = -20.966620618458 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17347.602 -17347.602 -17436.361 -17436.361 343.50496 343.50496 31809.63 31809.63 1456.436 1456.436 9000 -17346.67 -17346.67 -17432.199 -17432.199 331.00401 331.00401 31830.804 31830.804 -641.60081 -641.60081 Loop time of 32.1187 on 1 procs for 1000 steps with 2000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.135 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.723 | 31.723 | 31.723 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082376 | 0.082376 | 0.082376 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28021 | 0.28021 | 0.28021 | 0.0 | 0.87 Other | | 0.03334 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517184 ave 517184 max 517184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517184 Ave neighs/atom = 258.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.391920917676, Press = -0.829159588037357 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17346.67 -17346.67 -17432.199 -17432.199 331.00401 331.00401 31830.804 31830.804 -641.60081 -641.60081 10000 -17348.153 -17348.153 -17434.393 -17434.393 333.75722 333.75722 31851.563 31851.563 -2666.0624 -2666.0624 Loop time of 29.4296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.936 ns/day, 8.175 hours/ns, 33.979 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.083 | 29.083 | 29.083 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082468 | 0.082468 | 0.082468 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2508 | 0.2508 | 0.2508 | 0.0 | 0.85 Other | | 0.01331 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517318 ave 517318 max 517318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517318 Ave neighs/atom = 258.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.38901108071, Press = -7.27705248730977 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17348.153 -17348.153 -17434.393 -17434.393 333.75722 333.75722 31851.563 31851.563 -2666.0624 -2666.0624 11000 -17346.462 -17346.462 -17430.11 -17430.11 323.72801 323.72801 31850.929 31850.929 -2340.0551 -2340.0551 Loop time of 29.6976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.909 ns/day, 8.249 hours/ns, 33.673 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 | 29.395 | 29.395 | 29.395 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096853 | 0.096853 | 0.096853 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17191 | 0.17191 | 0.17191 | 0.0 | 0.58 Other | | 0.03353 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517160 ave 517160 max 517160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517160 Ave neighs/atom = 258.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.14206844428, Press = -3.49919451457503 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17346.462 -17346.462 -17430.11 -17430.11 323.72801 323.72801 31850.929 31850.929 -2340.0551 -2340.0551 12000 -17351.555 -17351.555 -17434.964 -17434.964 322.80188 322.80188 31828 31828 -718.01055 -718.01055 Loop time of 28.0509 on 1 procs for 1000 steps with 2000 atoms Performance: 3.080 ns/day, 7.792 hours/ns, 35.649 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.681 | 27.681 | 27.681 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10219 | 0.10219 | 0.10219 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25429 | 0.25429 | 0.25429 | 0.0 | 0.80 Other | | 0.07391 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516742 ave 516742 max 516742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516742 Ave neighs/atom = 258.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.6561114346, Press = 11.041755694711 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17377.102 -17377.102 -17448.593 -17448.593 276.67669 276.67669 31838.133 31838.133 -3345.8394 -3345.8394 13000 -17377.939 -17377.939 -17452.564 -17452.564 288.80591 288.80591 31802.477 31802.477 -387.41877 -387.41877 Loop time of 28.0237 on 1 procs for 1000 steps with 2000 atoms Performance: 3.083 ns/day, 7.784 hours/ns, 35.684 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 | 27.816 | 27.816 | 27.816 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062271 | 0.062271 | 0.062271 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.47 Other | | 0.01347 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516740 ave 516740 max 516740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516740 Ave neighs/atom = 258.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.466452056511, Press = 2.38257588220079 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17377.939 -17377.939 -17452.564 -17452.564 288.80591 288.80591 31802.477 31802.477 -387.41877 -387.41877 14000 -17380.246 -17380.246 -17448.387 -17448.387 263.71599 263.71599 31816.682 31816.682 -1370.3776 -1370.3776 Loop time of 27.3597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.158 ns/day, 7.600 hours/ns, 36.550 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.132 | 27.132 | 27.132 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042254 | 0.042254 | 0.042254 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17152 | 0.17152 | 0.17152 | 0.0 | 0.63 Other | | 0.01349 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516700 ave 516700 max 516700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516700 Ave neighs/atom = 258.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.60402975147, Press = 5.54297857999155 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17380.246 -17380.246 -17448.387 -17448.387 263.71599 263.71599 31816.682 31816.682 -1370.3776 -1370.3776 15000 -17376.891 -17376.891 -17447.8 -17447.8 274.42408 274.42408 31809.796 31809.796 -697.47946 -697.47946 Loop time of 27.1402 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.539 hours/ns, 36.846 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.863 | 26.863 | 26.863 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10236 | 0.10236 | 0.10236 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.45 Other | | 0.05368 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516730 ave 516730 max 516730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516730 Ave neighs/atom = 258.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.414497133794, Press = 5.06514796843949 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17376.891 -17376.891 -17447.8 -17447.8 274.42408 274.42408 31809.796 31809.796 -697.47946 -697.47946 16000 -17382.337 -17382.337 -17446.543 -17446.543 248.48513 248.48513 31813.769 31813.769 -1237.6899 -1237.6899 Loop time of 27.2251 on 1 procs for 1000 steps with 2000 atoms Performance: 3.174 ns/day, 7.563 hours/ns, 36.731 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 | 26.859 | 26.859 | 26.859 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19095 | 0.19095 | 0.19095 | 0.0 | 0.70 Other | | 0.05336 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516844 ave 516844 max 516844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516844 Ave neighs/atom = 258.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.456664246788, Press = 2.91626656064742 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17382.337 -17382.337 -17446.543 -17446.543 248.48513 248.48513 31813.769 31813.769 -1237.6899 -1237.6899 17000 -17376.664 -17376.664 -17448.453 -17448.453 277.83286 277.83286 31820.238 31820.238 -1766.916 -1766.916 Loop time of 26.3164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.283 ns/day, 7.310 hours/ns, 37.999 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.949 | 25.949 | 25.949 | | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082182 | 0.082182 | 0.082182 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17106 | 0.17106 | 0.17106 | 0.0 | 0.63 Other | | 0.01365 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517006 ave 517006 max 517006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517006 Ave neighs/atom = 258.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.184733066662, Press = -0.842657367680186 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17356.706 -17356.706 -17438.121 -17438.121 315.08514 315.08514 31829.233 31829.233 -1242.8042 -1242.8042 18000 -17357.472 -17357.472 -17435.178 -17435.178 300.7282 300.7282 31825.707 31825.707 -647.37029 -647.37029 Loop time of 25.5222 on 1 procs for 1000 steps with 2000 atoms Performance: 3.385 ns/day, 7.089 hours/ns, 39.182 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 | 25.233 | 25.233 | 25.233 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.60 Other | | 0.03373 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517134 ave 517134 max 517134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517134 Ave neighs/atom = 258.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.036952536449, Press = -1.49146526423013 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17357.472 -17357.472 -17435.178 -17435.178 300.7282 300.7282 31825.707 31825.707 -647.37029 -647.37029 19000 -17358.386 -17358.386 -17440.254 -17440.254 316.83713 316.83713 31789.516 31789.516 2503.3817 2503.3817 Loop time of 24.5155 on 1 procs for 1000 steps with 2000 atoms Performance: 3.524 ns/day, 6.810 hours/ns, 40.791 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.268 | 24.268 | 24.268 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041518 | 0.041518 | 0.041518 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19248 | 0.19248 | 0.19248 | 0.0 | 0.79 Other | | 0.01357 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517176 ave 517176 max 517176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517176 Ave neighs/atom = 258.588 Neighbor list builds = 0 Dangerous builds = 0 flaemp = 332.238386582305, Press = 2.07499533302245 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17342.888 -17342.888 -17431.579 -17431.579 343.24585 343.24585 31832.006 31832.006 -382.99458 -382.99458 20000 -17348.008 -17348.008 -17432.443 -17432.443 326.77213 326.77213 31846.943 31846.943 -2144.2384 -2144.2384 Loop time of 25.2872 on 1 procs for 1000 steps with 2000 atoms Performance: 3.417 ns/day, 7.024 hours/ns, 39.546 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.919 | 24.919 | 24.919 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082975 | 0.082975 | 0.082975 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27217 | 0.27217 | 0.27217 | 0.0 | 1.08 Other | | 0.01344 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517178 ave 517178 max 517178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517178 Ave neighs/atom = 258.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.398430643426, Press = 8.14255682944042 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17348.008 -17348.008 -17432.443 -17432.443 326.77213 326.77213 31846.943 31846.943 -2144.2384 -2144.2384 21000 -17341.862 -17341.862 -17432.679 -17432.679 351.47165 351.47165 31797.926 31797.926 2773.2289 2773.2289 Loop time of 25.6428 on 1 procs for 1000 steps with 2000 atoms Performance: 3.369 ns/day, 7.123 hours/ns, 38.997 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 | 25.399 | 25.399 | 25.399 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062388 | 0.062388 | 0.062388 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14769 | 0.14769 | 0.14769 | 0.0 | 0.58 Other | | 0.03351 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517316 ave 517316 max 517316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517316 Ave neighs/atom = 258.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.637870461757, Press = 6.89508274126722 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17341.862 -17341.862 -17432.679 -17432.679 351.47165 351.47165 31797.926 31797.926 2773.2289 2773.2289 22000 -17349.202 -17349.202 -17433.929 -17433.929 327.90415 327.90415 31783.247 31783.247 3751.3952 3751.3952 Loop time of 25.7726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.352 ns/day, 7.159 hours/ns, 38.801 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 | 25.525 | 25.525 | 25.525 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062001 | 0.062001 | 0.062001 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1522 | 0.1522 | 0.1522 | 0.0 | 0.59 Other | | 0.0335 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517346 ave 517346 max 517346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517346 Ave neighs/atom = 258.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739263772492, Press = 2.5203644328324 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17349.202 -17349.202 -17433.929 -17433.929 327.90415 327.90415 31783.247 31783.247 3751.3952 3751.3952 23000 -17347.113 -17347.113 -17433.292 -17433.292 333.52416 333.52416 31809.178 31809.178 1402.1954 1402.1954 Loop time of 24.8292 on 1 procs for 1000 steps with 2000 atoms Performance: 3.480 ns/day, 6.897 hours/ns, 40.275 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 | 24.532 | 24.532 | 24.532 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061751 | 0.061751 | 0.061751 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18218 | 0.18218 | 0.18218 | 0.0 | 0.73 Other | | 0.05342 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517418 ave 517418 max 517418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517418 Ave neighs/atom = 258.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.604123874252, Press = -0.0915808175297254 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17347.113 -17347.113 -17433.292 -17433.292 333.52416 333.52416 31809.178 31809.178 1402.1954 1402.1954 24000 -17347.36 -17347.36 -17433.539 -17433.539 333.52045 333.52045 31804.156 31804.156 1914.0582 1914.0582 Loop time of 23.5743 on 1 procs for 1000 steps with 2000 atoms Performance: 3.665 ns/day, 6.548 hours/ns, 42.419 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 | 23.337 | 23.337 | 23.337 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091392 | 0.091392 | 0.091392 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11228 | 0.11228 | 0.11228 | 0.0 | 0.48 Other | | 0.03326 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517204 ave 517204 max 517204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517204 Ave neighs/atom = 258.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.637262920323, Press = 1.12139048468916 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17347.36 -17347.36 -17433.539 -17433.539 333.52045 333.52045 31804.156 31804.156 1914.0582 1914.0582 25000 -17347.233 -17347.233 -17434.163 -17434.163 336.42711 336.42711 31814.684 31814.684 835.94245 835.94245 Loop time of 23.626 on 1 procs for 1000 steps with 2000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.326 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.359 | 23.359 | 23.359 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081775 | 0.081775 | 0.081775 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17131 | 0.17131 | 0.17131 | 0.0 | 0.73 Other | | 0.01357 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517278 ave 517278 max 517278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517278 Ave neighs/atom = 258.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757563132532, Press = 1.29511890295007 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17347.233 -17347.233 -17434.163 -17434.163 336.42711 336.42711 31814.684 31814.684 835.94245 835.94245 26000 -17345.73 -17345.73 -17431.011 -17431.011 330.04495 330.04495 31830.538 31830.538 -338.20754 -338.20754 Loop time of 24.8906 on 1 procs for 1000 steps with 2000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.176 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.625 | 24.625 | 24.625 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.61 Other | | 0.05334 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517276 ave 517276 max 517276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517276 Ave neighs/atom = 258.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797088228951, Press = 1.09041715958103 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17345.73 -17345.73 -17431.011 -17431.011 330.04495 330.04495 31830.538 31830.538 -338.20754 -338.20754 27000 -17350.536 -17350.536 -17432.701 -17432.701 317.98624 317.98624 31795.385 31795.385 2730.118 2730.118 Loop time of 27.9248 on 1 procs for 1000 steps with 2000 atoms Performance: 3.094 ns/day, 7.757 hours/ns, 35.811 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 | 27.595 | 27.595 | 27.595 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083433 | 0.083433 | 0.083433 | 0.0 | 0.30 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.23259 | 0.23259 | 0.23259 | 0.0 | 0.83 Other | | 0.01348 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517332 ave 517332 max 517332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517332 Ave neighs/atom = 258.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.740122844517, Press = 1.91665493253406 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17350.536 -17350.536 -17432.701 -17432.701 317.98624 317.98624 31795.385 31795.385 2730.118 2730.118 28000 -17344.248 -17344.248 -17433.088 -17433.088 343.82037 343.82037 31785.876 31785.876 3780.9627 3780.9627 Loop time of 27.6241 on 1 procs for 1000 steps with 2000 atoms Performance: 3.128 ns/day, 7.673 hours/ns, 36.200 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 | 27.317 | 27.317 | 27.317 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17258 | 0.17258 | 0.17258 | 0.0 | 0.62 Other | | 0.01319 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517474 ave 517474 max 517474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517474 Ave neighs/atom = 258.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726427100144, Press = -0.928744991515409 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17344.248 -17344.248 -17433.088 -17433.088 343.82037 343.82037 31785.876 31785.876 3780.9627 3780.9627 29000 -17349.077 -17349.077 -17435.839 -17435.839 335.78137 335.78137 31826.069 31826.069 -454.99517 -454.99517 Loop time of 27.3858 on 1 procs for 1000 steps with 2000 atoms Performance: 3.155 ns/day, 7.607 hours/ns, 36.515 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 | 26.949 | 26.949 | 26.949 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28233 | 0.28233 | 0.28233 | 0.0 | 1.03 Other | | 0.03327 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517320 ave 517320 max 517320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517320 Ave neighs/atom = 258.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.768647895142, Press = -1.56299207474552 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17349.077 -17349.077 -17435.839 -17435.839 335.78137 335.78137 31826.069 31826.069 -454.99517 -454.99517 30000 -17344.574 -17344.574 -17432.483 -17432.483 340.21529 340.21529 31855.86 31855.86 -2852.6432 -2852.6432 Loop time of 31.9815 on 1 procs for 1000 steps with 2000 atoms Performance: 2.702 ns/day, 8.884 hours/ns, 31.268 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.526 | 31.526 | 31.526 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06133 | 0.06133 | 0.06133 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32053 | 0.32053 | 0.32053 | 0.0 | 1.00 Other | | 0.07334 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517072 ave 517072 max 517072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517072 Ave neighs/atom = 258.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823299872385, Press = -0.138795475653569 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17344.574 -17344.574 -17432.483 -17432.483 340.21529 340.21529 31855.86 31855.86 -2852.6432 -2852.6432 31000 -17349.77 -17349.77 -17434.997 -17434.997 329.8369 329.8369 31832.579 31832.579 -997.13781 -997.13781 Loop time of 32.744 on 1 procs for 1000 steps with 2000 atoms Performance: 2.639 ns/day, 9.096 hours/ns, 30.540 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.316 | 32.316 | 32.316 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.293 | 0.293 | 0.293 | 0.0 | 0.89 Other | | 0.0335 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517130 ave 517130 max 517130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517130 Ave neighs/atom = 258.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786375824749, Press = 1.22610259821395 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17349.77 -17349.77 -17434.997 -17434.997 329.8369 329.8369 31832.579 31832.579 -997.13781 -997.13781 32000 -17348.379 -17348.379 -17432.869 -17432.869 326.98403 326.98403 31829.37 31829.37 -454.11404 -454.11404 Loop time of 32.225 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.951 hours/ns, 31.032 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.859 | 31.859 | 31.859 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.211 | 0.211 | 0.211 | 0.0 | 0.65 Other | | 0.03338 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517206 ave 517206 max 517206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517206 Ave neighs/atom = 258.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.84909690027, Press = 1.12033645413095 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17348.379 -17348.379 -17432.869 -17432.869 326.98403 326.98403 31829.37 31829.37 -454.11404 -454.11404 33000 -17343.574 -17343.574 -17432.158 -17432.158 342.83061 342.83061 31843.528 31843.528 -1713.8848 -1713.8848 Loop time of 33.178 on 1 procs for 1000 steps with 2000 atoms Performance: 2.604 ns/day, 9.216 hours/ns, 30.140 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.771 | 32.771 | 32.771 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21131 | 0.21131 | 0.21131 | 0.0 | 0.64 Other | | 0.09344 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517304 ave 517304 max 517304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517304 Ave neighs/atom = 258.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934030840774, Press = 2.17563571571561 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17343.574 -17343.574 -17432.158 -17432.158 342.83061 342.83061 31843.528 31843.528 -1713.8848 -1713.8848 34000 -17349.426 -17349.426 -17432.522 -17432.522 321.58945 321.58945 31825.114 31825.114 -197.36133 -197.36133 Loop time of 32.4246 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.007 hours/ns, 30.841 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.044 | 32.044 | 32.044 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093864 | 0.093864 | 0.093864 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26257 | 0.26257 | 0.26257 | 0.0 | 0.81 Other | | 0.0241 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517324 ave 517324 max 517324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517324 Ave neighs/atom = 258.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.988145240622, Press = 1.50268523491233 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17349.426 -17349.426 -17432.522 -17432.522 321.58945 321.58945 31825.114 31825.114 -197.36133 -197.36133 35000 -17346.429 -17346.429 -17431.136 -17431.136 327.82302 327.82302 31828.336 31828.336 -258.47532 -258.47532 Loop time of 32.5065 on 1 procs for 1000 steps with 2000 atoms Performance: 2.658 ns/day, 9.030 hours/ns, 30.763 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.041 | 32.041 | 32.041 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081434 | 0.081434 | 0.081434 | 0.0 | 0.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.35057 | 0.35057 | 0.35057 | 0.0 | 1.08 Other | | 0.03327 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517396 ave 517396 max 517396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517396 Ave neighs/atom = 258.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.007636753383, Press = 1.64235998083136 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17346.429 -17346.429 -17431.136 -17431.136 327.82302 327.82302 31828.336 31828.336 -258.47532 -258.47532 36000 -17347.609 -17347.609 -17433.784 -17433.784 333.50625 333.50625 31830.744 31830.744 -780.82936 -780.82936 Loop time of 32.8055 on 1 procs for 1000 steps with 2000 atoms Performance: 2.634 ns/day, 9.113 hours/ns, 30.483 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.183 | 32.183 | 32.183 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14252 | 0.14252 | 0.14252 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.42658 | 0.42658 | 0.42658 | 0.0 | 1.30 Other | | 0.05313 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517256 ave 517256 max 517256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517256 Ave neighs/atom = 258.628 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979475714157, Press = 2.66535271560331 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17347.609 -17347.609 -17433.784 -17433.784 333.50625 333.50625 31830.744 31830.744 -780.82936 -780.82936 37000 -17346.388 -17346.388 -17435.036 -17435.036 343.07684 343.07684 31796.915 31796.915 2497.9509 2497.9509 Loop time of 31.5994 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.778 hours/ns, 31.646 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.114 | 31.114 | 31.114 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14135 | 0.14135 | 0.14135 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31052 | 0.31052 | 0.31052 | 0.0 | 0.98 Other | | 0.03329 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517236 ave 517236 max 517236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517236 Ave neighs/atom = 258.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984386758928, Press = 2.30709116501956 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17346.388 -17346.388 -17435.036 -17435.036 343.07684 343.07684 31796.915 31796.915 2497.9509 2497.9509 38000 -17349.366 -17349.366 -17435.255 -17435.255 332.40002 332.40002 31813.033 31813.033 876.39136 876.39136 Loop time of 31.0549 on 1 procs for 1000 steps with 2000 atoms Performance: 2.782 ns/day, 8.626 hours/ns, 32.201 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 | 30.749 | 30.749 | 30.749 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061762 | 0.061762 | 0.061762 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19058 | 0.19058 | 0.19058 | 0.0 | 0.61 Other | | 0.05351 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517316 ave 517316 max 517316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517316 Ave neighs/atom = 258.658 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.983255393628, Press = -0.6280735963236 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17349.366 -17349.366 -17435.255 -17435.255 332.40002 332.40002 31813.033 31813.033 876.39136 876.39136 39000 -17344.862 -17344.862 -17430.346 -17430.346 330.83171 330.83171 31856.743 31856.743 -2986.5387 -2986.5387 Loop time of 35.2893 on 1 procs for 1000 ps with 2000 atoms Performance: 2.710 ns/day, 8.855 hours/ns, 31.370 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.552 | 31.552 | 31.552 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1428 | 0.1428 | 0.1428 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.50 Other | | 0.02333 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516842 ave 516842 max 516842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516842 Ave neighs/atom = 258.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.030060688922, Press = 0.322538186508918 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17378.137 -17378.137 -17446.979 -17446.979 266.42813 266.42813 31828.901 31828.901 -2621.3716 -2621.3716 40000 -17378.047 -17378.047 -17447.481 -17447.481 268.71726 268.71726 31819.642 31819.642 -1570.4074 -1570.4074 Loop time of 35.7219 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.923 hours/ns, 27.994 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 | 35.379 | 35.379 | 35.379 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14158 | 0.14158 | 0.14158 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18788 | 0.18788 | 0.18788 | 0.0 | 0.53 Other | | 0.01306 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516836 ave 516836 max 516836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516836 Ave neighs/atom = 258.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.968486498908, Press = 2.43479903130661 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17378.047 -17378.047 -17447.481 -17447.481 268.71726 268.71726 31819.642 31819.642 -1570.4074 -1570.4074 41000 -17378.656 -17378.656 -17451.069 -17451.069 280.24805 280.24805 31793.23 31793.23 608.18766 608.18766 Loop time of 34.9532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.472 ns/day, 9.709 hours/ns, 28.610 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.529 | 34.529 | 34.529 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24913 | 0.24913 | 0.24913 | 0.0 | 0.71 Other | | 0.07315 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516778 ave 516778 max 516778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516778 Ave neighs/atom = 258.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.033974905006, Press = 2.05187782270649 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17378.656 -17378.656 -17451.069 -17451.069 280.24805 280.24805 31793.23 31793.23 608.18766 608.18766 42000 -17375.199 -17375.199 -17446.598 -17446.598 276.32278 276.32278 31805.874 31805.874 -272.72272 -272.72272 Loop time of 35.4507 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.847 hours/ns, 28.208 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.017 | 35.017 | 35.017 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082033 | 0.082033 | 0.082033 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3187 | 0.3187 | 0.3187 | 0.0 | 0.90 Other | | 0.03315 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516904 ave 516904 max 516904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516904 Ave neighs/atom = 258.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.085504113183, Press = 0.511853961581829 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17375.199 -17375.199 -17446.598 -17446.598 276.32278 276.32278 31805.874 31805.874 -272.72272 -272.72272 43000 -17378.168 -17378.168 -17446.122 -17446.122 262.98609 262.98609 31822.835 31822.835 -1996.3749 -1996.3749 Loop time of 34.3501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.515 ns/day, 9.542 hours/ns, 29.112 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.007 | 34.007 | 34.007 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061519 | 0.061519 | 0.061519 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20804 | 0.20804 | 0.20804 | 0.0 | 0.61 Other | | 0.0732 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516922 ave 516922 max 516922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516922 Ave neighs/atom = 258.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.055456631402, Press = 1.10521902508723 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17378.168 -17378.168 -17446.122 -17446.122 262.98609 262.98609 31822.835 31822.835 -1996.3749 -1996.3749 44000 -17380.255 -17380.255 -17449.592 -17449.592 268.33977 268.33977 31854.035 31854.035 -5181.0773 -5181.0773 Loop time of 33.6831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.565 ns/day, 9.356 hours/ns, 29.688 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.202 | 33.202 | 33.202 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10163 | 0.10163 | 0.10163 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31674 | 0.31674 | 0.31674 | 0.0 | 0.94 Other | | 0.06312 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516944 ave 516944 max 516944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516944 Ave neighs/atom = 258.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.037727304438, Press = 1.21694518681787 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17380.255 -17380.255 -17449.592 -17449.592 268.33977 268.33977 31854.035 31854.035 -5181.0773 -5181.0773 45000 -17376.474 -17376.474 -17449.842 -17449.842 283.94273 283.94273 31821.053 31821.053 -1920.4957 -1920.4957 Loop time of 33.2179 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.227 hours/ns, 30.104 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.852 | 32.852 | 32.852 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20712 | 0.20712 | 0.20712 | 0.0 | 0.62 Other | | 0.03506 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516722 ave 516722 max 516722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516722 Ave neighs/atom = 258.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.994180739545, Press = 2.48365268496016 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17376.474 -17376.474 -17449.842 -17449.842 283.94273 283.94273 31821.053 31821.053 -1920.4957 -1920.4957 46000 -17377.357 -17377.357 -17448.592 -17448.592 275.68984 275.68984 31803.787 31803.787 -113.43498 -113.43498 Loop time of 31.4696 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.742 hours/ns, 31.777 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.139 | 31.139 | 31.139 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20669 | 0.20669 | 0.20669 | 0.0 | 0.66 Other | | 0.01295 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516828 ave 516828 max 516828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516828 Ave neighs/atom = 258.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.989658310413, Press = 2.4692578161452 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17377.357 -17377.357 -17448.592 -17448.592 275.68984 275.68984 31803.787 31803.787 -113.43498 -113.43498 47000 -17378.47 -17378.47 -17448.58 -17448.58 271.33306 271.33306 31784.31 31784.31 1654.6448 1654.6448 Loop time of 31.439 on 1 procs for 1000 steps with 2000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.808 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.108 | 31.108 | 31.108 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080981 | 0.080981 | 0.080981 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19688 | 0.19688 | 0.19688 | 0.0 | 0.63 Other | | 0.05291 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516898 ave 516898 max 516898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516898 Ave neighs/atom = 258.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.051057348099, Press = 1.62789009147265 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17378.47 -17378.47 -17448.58 -17448.58 271.33306 271.33306 31784.31 31784.31 1654.6448 1654.6448 48000 -17377.732 -17377.732 -17447.716 -17447.716 270.84344 270.84344 31800.592 31800.592 112.57643 112.57643 Loop time of 31.0508 on 1 procs for 1000 steps with 2000 atoms Performance: 2.783 ns/day, 8.625 hours/ns, 32.205 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.759 | 30.759 | 30.759 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080947 | 0.080947 | 0.080947 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19713 | 0.19713 | 0.19713 | 0.0 | 0.63 Other | | 0.01322 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516902 ave 516902 max 516902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516902 Ave neighs/atom = 258.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.06070338207, Press = 1.3969893994728 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17377.732 -17377.732 -17447.716 -17447.716 270.84344 270.84344 31800.592 31800.592 112.57643 112.57643 49000 -17380.731 -17380.731 -17448.346 -17448.346 261.67845 261.67845 31782.892 31782.892 1745.3669 1745.3669 Loop time of 27.2994 on 1 procs for 1000 steps with 2000 atoms Performance: 3.165 ns/day, 7.583 hours/ns, 36.631 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.902 | 26.902 | 26.902 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26342 | 0.26342 | 0.26342 | 0.0 | 0.96 Other | | 0.01293 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516902 ave 516902 max 516902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516902 Ave neighs/atom = 258.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.060234784396, Press = 1.15988802462202 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17380.731 -17380.731 -17448.346 -17448.346 261.67845 261.67845 31782.892 31782.892 1745.3669 1745.3669 50000 -17375.286 -17375.286 -17445.177 -17445.177 270.48854 270.48854 31801.643 31801.643 245.16439 245.16439 Loop time of 28.333 on 1 procs for 1000 steps with 2000 atoms Performance: 3.049 ns/day, 7.870 hours/ns, 35.295 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 | 28.032 | 28.032 | 28.032 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081213 | 0.081213 | 0.081213 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20691 | 0.20691 | 0.20691 | 0.0 | 0.73 Other | | 0.01303 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516914 ave 516914 max 516914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516914 Ave neighs/atom = 258.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.0803089629, Press = 0.779706102880965 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17375.286 -17375.286 -17445.177 -17445.177 270.48854 270.48854 31801.643 31801.643 245.16439 245.16439 51000 -17377.249 -17377.249 -17449.108 -17449.108 278.10118 278.10118 31814.936 31814.936 -1161.8656 -1161.8656 Loop time of 27.8403 on 1 procs for 1000 steps with 2000 atoms Performance: 3.103 ns/day, 7.733 hours/ns, 35.919 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 | 27.493 | 27.493 | 27.493 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2126 | 0.2126 | 0.2126 | 0.0 | 0.76 Other | | 0.01301 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517050 ave 517050 max 517050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517050 Ave neighs/atom = 258.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.103463674567, Press = 0.364318811780443 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17377.249 -17377.249 -17449.108 -17449.108 278.10118 278.10118 31814.936 31814.936 -1161.8656 -1161.8656 52000 -17381.996 -17381.996 -17450.574 -17450.574 265.40404 265.40404 31837.048 31837.048 -3741.062 -3741.062 Loop time of 30.1833 on 1 procs for 1000 steps with 2000 atoms Performance: 2.863 ns/day, 8.384 hours/ns, 33.131 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.863 | 29.863 | 29.863 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14062 | 0.14062 | 0.14062 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16655 | 0.16655 | 0.16655 | 0.0 | 0.55 Other | | 0.01297 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516734 ave 516734 max 516734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516734 Ave neighs/atom = 258.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.07962190763, Press = 0.926432420772688 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17381.996 -17381.996 -17450.574 -17450.574 265.40404 265.40404 31837.048 31837.048 -3741.062 -3741.062 53000 -17376.401 -17376.401 -17448.408 -17448.408 278.67347 278.67347 31816.773 31816.773 -1494.1127 -1494.1127 Loop time of 32.506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.764 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.138 | 32.138 | 32.138 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25415 | 0.25415 | 0.25415 | 0.0 | 0.78 Other | | 0.013 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516640 ave 516640 max 516640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516640 Ave neighs/atom = 258.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.045441674973, Press = 1.8577334006406 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17376.401 -17376.401 -17448.408 -17448.408 278.67347 278.67347 31816.773 31816.773 -1494.1127 -1494.1127 54000 -17377.493 -17377.493 -17448.249 -17448.249 273.83332 273.83332 31788.093 31788.093 1307.0872 1307.0872 Loop time of 33.2589 on 1 procs for 1000 steps with 2000 atoms Performance: 2.598 ns/day, 9.239 hours/ns, 30.067 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.943 | 32.943 | 32.943 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11662 | 0.11662 | 0.11662 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18605 | 0.18605 | 0.18605 | 0.0 | 0.56 Other | | 0.01308 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516798 ave 516798 max 516798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516798 Ave neighs/atom = 258.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035142509572, Press = 1.55052465186629 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17377.493 -17377.493 -17448.249 -17448.249 273.83332 273.83332 31788.093 31788.093 1307.0872 1307.0872 55000 -17378.349 -17378.349 -17447.761 -17447.761 268.63231 268.63231 31788.695 31788.695 1276.0385 1276.0385 Loop time of 33.4055 on 1 procs for 1000 steps with 2000 atoms Performance: 2.586 ns/day, 9.279 hours/ns, 29.935 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.006 | 33.006 | 33.006 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14091 | 0.14091 | 0.14091 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22579 | 0.22579 | 0.22579 | 0.0 | 0.68 Other | | 0.03289 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516872 ave 516872 max 516872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516872 Ave neighs/atom = 258.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.083789512033, Press = 1.36331654339897 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17378.349 -17378.349 -17447.761 -17447.761 268.63231 268.63231 31788.695 31788.695 1276.0385 1276.0385 56000 -17375.033 -17375.033 -17448.103 -17448.103 282.78899 282.78899 31803.088 31803.088 -24.79318 -24.79318 Loop time of 32.5303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.036 hours/ns, 30.741 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.12 | 32.12 | 32.12 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14102 | 0.14102 | 0.14102 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20619 | 0.20619 | 0.20619 | 0.0 | 0.63 Other | | 0.06309 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516910 ave 516910 max 516910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516910 Ave neighs/atom = 258.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.112504595618, Press = 1.37446304185367 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17375.033 -17375.033 -17448.103 -17448.103 282.78899 282.78899 31803.088 31803.088 -24.79318 -24.79318 57000 -17379.418 -17379.418 -17449.083 -17449.083 269.60882 269.60882 31781.107 31781.107 1887.8232 1887.8232 Loop time of 32.5258 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.035 hours/ns, 30.745 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.233 | 32.233 | 32.233 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080635 | 0.080635 | 0.080635 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19967 | 0.19967 | 0.19967 | 0.0 | 0.61 Other | | 0.01293 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516884 ave 516884 max 516884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516884 Ave neighs/atom = 258.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.128369224635, Press = 0.342135142073862 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17379.418 -17379.418 -17449.083 -17449.083 269.60882 269.60882 31781.107 31781.107 1887.8232 1887.8232 58000 -17376.405 -17376.405 -17447.592 -17447.592 275.50093 275.50093 31801.709 31801.709 131.43364 131.43364 Loop time of 32.3349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.672 ns/day, 8.982 hours/ns, 30.926 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.014 | 32.014 | 32.014 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060881 | 0.060881 | 0.060881 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1869 | 0.1869 | 0.1869 | 0.0 | 0.58 Other | | 0.07324 | | 0.01318 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516984 ave 516984 max 516984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516984 Ave neighs/atom = 258.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.600175297899, Press = 0.057607016576817 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17357.958 -17357.958 -17439.295 -17439.295 314.78266 314.78266 31812.083 31812.083 398.26532 398.26532 59000 -17359.574 -17359.574 -17439.657 -17439.657 309.93172 309.93172 31808.422 31808.422 591.67391 591.67391 Loop time of 30.778 on 1 procs for 1000 steps with 2000 atoms Performance: 2.807 ns/day, 8.549 hours/ns, 32.491 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.489 | 30.489 | 30.489 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040197 | 0.040197 | 0.040197 | 0.0 | 0.13 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1959 | 0.1959 | 0.1959 | 0.0 | 0.64 Other | | 0.05317 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517044 ave 517044 max 517044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517044 Ave neighs/atom = 258.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.605856795603, Press = 0.225357631204922 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17359.574 -17359.574 -17439.657 -17439.657 309.93172 309.93172 31808.422 31808.422 591.67391 591.67391 60000 -17355.759 -17355.759 -17436.817 -17436.817 313.70323 313.70323 31825.83 31825.83 -545.3372 -545.3372 Loop time of 30.3626 on 1 procs for 1000 steps with 2000 atoms Performance: 2.846 ns/day, 8.434 hours/ns, 32.935 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.062 | 30.062 | 30.062 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080571 | 0.080571 | 0.080571 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18685 | 0.18685 | 0.18685 | 0.0 | 0.62 Other | | 0.03295 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517032 ave 517032 max 517032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517032 Ave neighs/atom = 258.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.64802315154, Press = 1.41585889895889 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17355.759 -17355.759 -17436.817 -17436.817 313.70323 313.70323 31825.83 31825.83 -545.3372 -545.3372 61000 -17359.124 -17359.124 -17438.364 -17438.364 306.66398 306.66398 31850.775 31850.775 -3309.8829 -3309.8829 Loop time of 29.6662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.912 ns/day, 8.241 hours/ns, 33.708 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 | 29.216 | 29.216 | 29.216 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14052 | 0.14052 | 0.14052 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29649 | 0.29649 | 0.29649 | 0.0 | 1.00 Other | | 0.01303 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517060 ave 517060 max 517060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517060 Ave neighs/atom = 258.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.689066432679, Press = 0.349738139484758 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17359.124 -17359.124 -17438.364 -17438.364 306.66398 306.66398 31850.775 31850.775 -3309.8829 -3309.8829 62000 -17356.515 -17356.515 -17437.456 -17437.456 313.25036 313.25036 31832.14 31832.14 -1318.9008 -1318.9008 Loop time of 29.1925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.960 ns/day, 8.109 hours/ns, 34.255 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 | 28.953 | 28.953 | 28.953 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040489 | 0.040489 | 0.040489 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14613 | 0.14613 | 0.14613 | 0.0 | 0.50 Other | | 0.05302 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517006 ave 517006 max 517006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517006 Ave neighs/atom = 258.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.699196054171, Press = 0.220499462938709 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17356.515 -17356.515 -17437.456 -17437.456 313.25036 313.25036 31832.14 31832.14 -1318.9008 -1318.9008 63000 -17360.392 -17360.392 -17440.231 -17440.231 308.98834 308.98834 31804.338 31804.338 932.11084 932.11084 Loop time of 29.841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.289 hours/ns, 33.511 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 | 29.391 | 29.391 | 29.391 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27645 | 0.27645 | 0.27645 | 0.0 | 0.93 Other | | 0.05315 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516936 ave 516936 max 516936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516936 Ave neighs/atom = 258.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.705912939818, Press = -0.437390044389032 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17360.392 -17360.392 -17440.231 -17440.231 308.98834 308.98834 31804.338 31804.338 932.11084 932.11084 64000 -17356.077 -17356.077 -17440.293 -17440.293 325.92361 325.92361 31780.599 31780.599 3337.0359 3337.0359 Loop time of 28.0589 on 1 procs for 1000 steps with 2000 atoms Performance: 3.079 ns/day, 7.794 hours/ns, 35.639 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.528 | 27.528 | 27.528 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14103 | 0.14103 | 0.14103 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35713 | 0.35713 | 0.35713 | 0.0 | 1.27 Other | | 0.03314 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517034 ave 517034 max 517034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517034 Ave neighs/atom = 258.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.6771370333, Press = -0.00703780367246881 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17356.077 -17356.077 -17440.293 -17440.293 325.92361 325.92361 31780.599 31780.599 3337.0359 3337.0359 65000 -17359.72 -17359.72 -17438.149 -17438.149 303.53149 303.53149 31792.206 31792.206 2262.3419 2262.3419 Loop time of 25.6244 on 1 procs for 1000 steps with 2000 atoms Performance: 3.372 ns/day, 7.118 hours/ns, 39.025 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.42 | 25.42 | 25.42 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051115 | 0.051115 | 0.051115 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12073 | 0.12073 | 0.12073 | 0.0 | 0.47 Other | | 0.03289 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517104 ave 517104 max 517104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517104 Ave neighs/atom = 258.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.644309977387, Press = 1.2712220098361 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17359.72 -17359.72 -17438.149 -17438.149 303.53149 303.53149 31792.206 31792.206 2262.3419 2262.3419 66000 -17353.788 -17353.788 -17435.569 -17435.569 316.50135 316.50135 31820.797 31820.797 -140.54357 -140.54357 Loop time of 26.2808 on 1 procs for 1000 steps with 2000 atoms Performance: 3.288 ns/day, 7.300 hours/ns, 38.051 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.95 | 25.95 | 25.95 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080615 | 0.080615 | 0.080615 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19741 | 0.19741 | 0.19741 | 0.0 | 0.75 Other | | 0.05318 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517140 ave 517140 max 517140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517140 Ave neighs/atom = 258.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.674855548318, Press = 0.364041111016436 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17353.788 -17353.788 -17435.569 -17435.569 316.50135 316.50135 31820.797 31820.797 -140.54357 -140.54357 67000 -17359.241 -17359.241 -17438.963 -17438.963 308.52931 308.52931 31820.946 31820.946 -535.33954 -535.33954 Loop time of 25.7269 on 1 procs for 1000 steps with 2000 atoms Performance: 3.358 ns/day, 7.146 hours/ns, 38.870 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.517 | 25.517 | 25.517 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060395 | 0.060395 | 0.060395 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13678 | 0.13678 | 0.13678 | 0.0 | 0.53 Other | | 0.01295 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517182 ave 517182 max 517182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517182 Ave neighs/atom = 258.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.701145215554, Press = 0.0510431556158742 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17359.241 -17359.241 -17438.963 -17438.963 308.52931 308.52931 31820.946 31820.946 -535.33954 -535.33954 68000 -17355.666 -17355.666 -17437.162 -17437.162 315.39869 315.39869 31810.34 31810.34 701.6904 701.6904 Loop time of 26.9304 on 1 procs for 1000 steps with 2000 atoms Performance: 3.208 ns/day, 7.481 hours/ns, 37.133 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.629 | 26.629 | 26.629 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040762 | 0.040762 | 0.040762 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2276 | 0.2276 | 0.2276 | 0.0 | 0.85 Other | | 0.03319 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516996 ave 516996 max 516996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516996 Ave neighs/atom = 258.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.709387070916, Press = -0.313950816600348 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17355.666 -17355.666 -17437.162 -17437.162 315.39869 315.39869 31810.34 31810.34 701.6904 701.6904 69000 -17357.385 -17357.385 -17437.707 -17437.707 310.85321 310.85321 31784.918 31784.918 3087.3371 3087.3371 Loop time of 25.8099 on 1 procs for 1000 steps with 2000 atoms Performance: 3.348 ns/day, 7.169 hours/ns, 38.745 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 | 25.453 | 25.453 | 25.453 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22191 | 0.22191 | 0.22191 | 0.0 | 0.86 Other | | 0.01285 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517166 ave 517166 max 517166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517166 Ave neighs/atom = 258.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.721788108757, Press = 0.687712366303969 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17357.385 -17357.385 -17437.707 -17437.707 310.85321 310.85321 31784.918 31784.918 3087.3371 3087.3371 70000 -17355.781 -17355.781 -17436.318 -17436.318 311.6873 311.6873 31819.218 31819.218 -132.14208 -132.14208 Loop time of 24.7845 on 1 procs for 1000 steps with 2000 atoms Performance: 3.486 ns/day, 6.885 hours/ns, 40.348 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 | 24.396 | 24.396 | 24.396 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11675 | 0.11675 | 0.11675 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21811 | 0.21811 | 0.21811 | 0.0 | 0.88 Other | | 0.05318 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517192 ave 517192 max 517192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517192 Ave neighs/atom = 258.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.73447444607, Press = 1.24956028141388 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17355.781 -17355.781 -17436.318 -17436.318 311.6873 311.6873 31819.218 31819.218 -132.14208 -132.14208 71000 -17359.904 -17359.904 -17437.958 -17437.958 302.07924 302.07924 31836.216 31836.216 -2036.1574 -2036.1574 Loop time of 24.8678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.474 ns/day, 6.908 hours/ns, 40.213 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 | 24.597 | 24.597 | 24.597 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067714 | 0.067714 | 0.067714 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19052 | 0.19052 | 0.19052 | 0.0 | 0.77 Other | | 0.0129 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517168 ave 517168 max 517168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517168 Ave neighs/atom = 258.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734128714377, Press = 0.465816583470108 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17359.904 -17359.904 -17437.958 -17437.958 302.07924 302.07924 31836.216 31836.216 -2036.1574 -2036.1574 72000 -17355.642 -17355.642 -17437.964 -17437.964 318.59217 318.59217 31829.683 31829.683 -1157.3812 -1157.3812 Loop time of 24.0052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.599 ns/day, 6.668 hours/ns, 41.658 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.69 | 23.69 | 23.69 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.66 Other | | 0.03316 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516970 ave 516970 max 516970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516970 Ave neighs/atom = 258.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.719857491664, Press = -0.281491907654305 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17355.642 -17355.642 -17437.964 -17437.964 318.59217 318.59217 31829.683 31829.683 -1157.3812 -1157.3812 73000 -17360.576 -17360.576 -17440.525 -17440.525 309.41245 309.41245 31787.916 31787.916 2421.8742 2421.8742 Loop time of 17.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 4.896 ns/day, 4.902 hours/ns, 56.661 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.425 | 17.425 | 17.425 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059882 | 0.059882 | 0.059882 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13125 | 0.13125 | 0.13125 | 0.0 | 0.74 Other | | 0.03293 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517128 ave 517128 max 517128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517128 Ave neighs/atom = 258.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708791377323, Press = -0.447501107682196 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17360.576 -17360.576 -17440.525 -17440.525 309.41245 309.41245 31787.916 31787.916 2421.8742 2421.8742 74000 -17355.855 -17355.855 -17436.827 -17436.827 313.36834 313.36834 31798.66 31798.66 1840.2015 1840.2015 Loop time of 20.371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.241 ns/day, 5.659 hours/ns, 49.089 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.13 | 20.13 | 20.13 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060138 | 0.060138 | 0.060138 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 0.72 Other | | 0.03305 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517082 ave 517082 max 517082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517082 Ave neighs/atom = 258.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708019870806, Press = 0.158069018036372 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17355.855 -17355.855 -17436.827 -17436.827 313.36834 313.36834 31798.66 31798.66 1840.2015 1840.2015 75000 -17361.815 -17361.815 -17440.893 -17440.893 306.03913 306.03913 31811.715 31811.715 6.6344298 6.6344298 Loop time of 20.226 on 1 procs for 1000 steps with 2000 atoms Performance: 4.272 ns/day, 5.618 hours/ns, 49.441 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.045 | 20.045 | 20.045 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040303 | 0.040303 | 0.040303 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.53 Other | | 0.03289 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517208 ave 517208 max 517208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517208 Ave neighs/atom = 258.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.711686476678, Press = 0.215952675877332 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17361.815 -17361.815 -17440.893 -17440.893 306.03913 306.03913 31811.715 31811.715 6.6344298 6.6344298 76000 -17356.051 -17356.051 -17439.598 -17439.598 323.33697 323.33697 31809.117 31809.117 617.4558 617.4558 Loop time of 20.4963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.215 ns/day, 5.693 hours/ns, 48.789 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.336 | 20.336 | 20.336 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059411 | 0.059411 | 0.059411 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.088102 | 0.088102 | 0.088102 | 0.0 | 0.43 Other | | 0.01288 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517100 ave 517100 max 517100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517100 Ave neighs/atom = 258.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.693853650235, Press = -0.00824973294830023 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17356.051 -17356.051 -17439.598 -17439.598 323.33697 323.33697 31809.117 31809.117 617.4558 617.4558 77000 -17358.04 -17358.04 -17438.926 -17438.926 313.03772 313.03772 31814.917 31814.917 -9.0324253 -9.0324253 Loop time of 25.1771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.994 hours/ns, 39.719 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 | 24.866 | 24.866 | 24.866 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060651 | 0.060651 | 0.060651 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19726 | 0.19726 | 0.19726 | 0.0 | 0.78 Other | | 0.05309 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517090 ave 517090 max 517090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517090 Ave neighs/atom = 258.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.697348411726, Press = 0.230908579709709 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17358.04 -17358.04 -17438.926 -17438.926 313.03772 313.03772 31814.917 31814.917 -9.0324253 -9.0324253 78000 -17354.938 -17354.938 -17435.703 -17435.703 312.5659 312.5659 31830.453 31830.453 -1116.8371 -1116.8371 Loop time of 25.0127 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.980 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 | 24.731 | 24.731 | 24.731 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08046 | 0.08046 | 0.08046 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18822 | 0.18822 | 0.18822 | 0.0 | 0.75 Other | | 0.01311 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517118 ave 517118 max 517118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517118 Ave neighs/atom = 258.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.717997039151, Press = 0.684136218774747 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17354.938 -17354.938 -17435.703 -17435.703 312.5659 312.5659 31830.453 31830.453 -1116.8371 -1116.8371 79000 -17357.983 -17357.983 -17437.422 -17437.422 307.43836 307.43836 31832.67 31832.67 -1544.0077 -1544.0077 Loop time of 25.1215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.439 ns/day, 6.978 hours/ns, 39.807 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 | 24.861 | 24.861 | 24.861 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08074 | 0.08074 | 0.08074 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.50 Other | | 0.05317 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517178 ave 517178 max 517178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517178 Ave neighs/atom = 258.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747874636037, Press = 0.101423679310225 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17357.983 -17357.983 -17437.422 -17437.422 307.43836 307.43836 31832.67 31832.67 -1544.0077 -1544.0077 80000 -17354.84 -17354.84 -17436.162 -17436.162 314.72545 314.72545 31831.869 31831.869 -1241.1746 -1241.1746 Loop time of 25.341 on 1 procs for 1000 steps with 2000 atoms Performance: 3.409 ns/day, 7.039 hours/ns, 39.462 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 | 25.019 | 25.019 | 25.019 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20799 | 0.20799 | 0.20799 | 0.0 | 0.82 Other | | 0.01313 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517064 ave 517064 max 517064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517064 Ave neighs/atom = 258.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.789511705253, Press = -0.420379293587159 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17354.84 -17354.84 -17436.162 -17436.162 314.72545 314.72545 31831.869 31831.869 -1241.1746 -1241.1746 81000 -17358.818 -17358.818 -17439.262 -17439.262 311.32544 311.32544 31785.579 31785.579 2773.0624 2773.0624 Loop time of 25.0294 on 1 procs for 1000 steps with 2000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.953 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 | 24.808 | 24.808 | 24.808 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060472 | 0.060472 | 0.060472 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.43 Other | | 0.05291 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517084 ave 517084 max 517084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517084 Ave neighs/atom = 258.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815767819338, Press = -0.63795063888486 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17358.818 -17358.818 -17439.262 -17439.262 311.32544 311.32544 31785.579 31785.579 2773.0624 2773.0624 82000 -17356.123 -17356.123 -17437.446 -17437.446 314.72618 314.72618 31781.892 31781.892 3406.3088 3406.3088 Loop time of 25.0453 on 1 procs for 1000 steps with 2000 atoms Performance: 3.450 ns/day, 6.957 hours/ns, 39.928 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 | 24.784 | 24.784 | 24.784 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080837 | 0.080837 | 0.080837 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 0.67 Other | | 0.01294 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517148 ave 517148 max 517148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517148 Ave neighs/atom = 258.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823961174647, Press = 0.587303989678143 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17356.123 -17356.123 -17437.446 -17437.446 314.72618 314.72618 31781.892 31781.892 3406.3088 3406.3088 83000 -17357.529 -17357.529 -17438.23 -17438.23 312.32406 312.32406 31811.549 31811.549 448.7068 448.7068 Loop time of 25.1019 on 1 procs for 1000 steps with 2000 atoms Performance: 3.442 ns/day, 6.973 hours/ns, 39.838 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 | 24.761 | 24.761 | 24.761 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080515 | 0.080515 | 0.080515 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24762 | 0.24762 | 0.24762 | 0.0 | 0.99 Other | | 0.01293 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517148 ave 517148 max 517148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517148 Ave neighs/atom = 258.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.821825718614, Press = 0.395806325609481 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17357.529 -17357.529 -17438.23 -17438.23 312.32406 312.32406 31811.549 31811.549 448.7068 448.7068 84000 -17355.177 -17355.177 -17438.185 -17438.185 321.25125 321.25125 31825.742 31825.742 -778.6622 -778.6622 Loop time of 25.1144 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.976 hours/ns, 39.818 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 | 24.892 | 24.892 | 24.892 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040686 | 0.040686 | 0.040686 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.51 Other | | 0.05322 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517134 ave 517134 max 517134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517134 Ave neighs/atom = 258.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859499469676, Press = 0.0768293675923596 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17355.177 -17355.177 -17438.185 -17438.185 321.25125 321.25125 31825.742 31825.742 -778.6622 -778.6622 85000 -17356.678 -17356.678 -17437.693 -17437.693 313.53543 313.53543 31845.684 31845.684 -2781.6183 -2781.6183 Loop time of 25.0959 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.847 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 | 24.754 | 24.754 | 24.754 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2281 | 0.2281 | 0.2281 | 0.0 | 0.91 Other | | 0.01317 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517106 ave 517106 max 517106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517106 Ave neighs/atom = 258.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869463433748, Press = -0.10061011009119 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17356.678 -17356.678 -17437.693 -17437.693 313.53543 313.53543 31845.684 31845.684 -2781.6183 -2781.6183 86000 -17358.001 -17358.001 -17437.141 -17437.141 306.27879 306.27879 31818.547 31818.547 -248.01704 -248.01704 Loop time of 25.0659 on 1 procs for 1000 steps with 2000 atoms Performance: 3.447 ns/day, 6.963 hours/ns, 39.895 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 | 24.722 | 24.722 | 24.722 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20821 | 0.20821 | 0.20821 | 0.0 | 0.83 Other | | 0.01321 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516958 ave 516958 max 516958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516958 Ave neighs/atom = 258.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886041331462, Press = -0.899587326178901 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17358.001 -17358.001 -17437.141 -17437.141 306.27879 306.27879 31818.547 31818.547 -248.01704 -248.01704 87000 -17351.16 -17351.16 -17436.03 -17436.03 328.45238 328.45238 31790.725 31790.725 2856.9357 2856.9357 Loop time of 25.1697 on 1 procs for 1000 steps with 2000 atoms Performance: 3.433 ns/day, 6.992 hours/ns, 39.730 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 | 24.818 | 24.818 | 24.818 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060782 | 0.060782 | 0.060782 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23811 | 0.23811 | 0.23811 | 0.0 | 0.95 Other | | 0.05317 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517130 ave 517130 max 517130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517130 Ave neighs/atom = 258.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.916513910583, Press = -0.151748475187934 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17351.16 -17351.16 -17436.03 -17436.03 328.45238 328.45238 31790.725 31790.725 2856.9357 2856.9357 88000 -17357.408 -17357.408 -17438.79 -17438.79 314.95662 314.95662 31805.102 31805.102 995.29898 995.29898 Loop time of 25.2778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.560 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 | 25.036 | 25.036 | 25.036 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060988 | 0.060988 | 0.060988 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.66 Other | | 0.01294 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517284 ave 517284 max 517284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517284 Ave neighs/atom = 258.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.944480673169, Press = 0.58990908171179 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17357.408 -17357.408 -17438.79 -17438.79 314.95662 314.95662 31805.102 31805.102 995.29898 995.29898 89000 -17355.157 -17355.157 -17435.465 -17435.465 310.79807 310.79807 31821.046 31821.046 -203.02595 -203.02595 Loop time of 25.3918 on 1 procs for 1000 steps with 2000 atoms Performance: 3.403 ns/day, 7.053 hours/ns, 39.383 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 | 25.129 | 25.129 | 25.129 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040759 | 0.040759 | 0.040759 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20885 | 0.20885 | 0.20885 | 0.0 | 0.82 Other | | 0.0132 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 517060 ave 517060 max 517060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517060 Ave neighs/atom = 258.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949265773347, Press = 0.579414521321915 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17355.157 -17355.157 -17435tal 89000 -17391.375 -17391.375 -17455.743 -17455.743 249.11032 249.11032 31787.221 31787.221 367.07553 367.07553 90000 -17388.982 -17388.982 -17453.582 -17453.582 250.00818 250.00818 31793.981 31793.981 13.828137 13.828137 Loop time of 25.233 on 1 procs for 1000 steps with 2000 atoms Performance: 3.424 ns/day, 7.009 hours/ns, 39.631 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 | 25.061 | 25.061 | 25.061 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050831 | 0.050831 | 0.050831 | 0.0 | 0.20 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.43 Other | | 0.01292 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516696 ave 516696 max 516696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516696 Ave neighs/atom = 258.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.434246436166, Press = -0.187975578711955 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17388.982 -17388.982 -17453.582 -17453.582 250.00818 250.00818 31793.981 31793.981 13.828137 13.828137 91000 -17386.136 -17386.136 -17453.683 -17453.683 261.41622 261.41622 31805.134 31805.134 -1007.2358 -1007.2358 Loop time of 24.2941 on 1 procs for 1000 steps with 2000 atoms Performance: 3.556 ns/day, 6.748 hours/ns, 41.162 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.023 | 24.023 | 24.023 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090988 | 0.090988 | 0.090988 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.61 Other | | 0.03292 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516748 ave 516748 max 516748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516748 Ave neighs/atom = 258.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.438053785181, Press = -0.347242677295057 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17386.136 -17386.136 -17453.683 -17453.683 261.41622 261.41622 31805.134 31805.134 -1007.2358 -1007.2358 92000 -17389.55 -17389.55 -17453.343 -17453.343 246.88638 246.88638 31813.879 31813.879 -1968.1777 -1968.1777 Loop time of 24.1101 on 1 procs for 1000 steps with 2000 atoms Performance: 3.584 ns/day, 6.697 hours/ns, 41.476 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.769 | 23.769 | 23.769 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20772 | 0.20772 | 0.20772 | 0.0 | 0.86 Other | | 0.03278 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516652 ave 516652 max 516652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516652 Ave neighs/atom = 258.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.462396094905, Press = -0.369157025928512 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17389.55 -17389.55 -17453.343 -17453.343 246.88638 246.88638 31813.879 31813.879 -1968.1777 -1968.1777 93000 -17388.275 -17388.275 -17452.74 -17452.74 249.48346 249.48346 31776.003 31776.003 1895.3284 1895.3284 Loop time of 20.8651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.141 ns/day, 5.796 hours/ns, 47.927 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.573 | 20.573 | 20.573 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16916 | 0.16916 | 0.16916 | 0.0 | 0.81 Other | | 0.01291 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516708 ave 516708 max 516708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516708 Ave neighs/atom = 258.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459330900123, Press = -0.411320447019798 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17388.275 -17388.275 -17452.74 -17452.74 249.48346 249.48346 31776.003 31776.003 1895.3284 1895.3284 94000 -17390.304 -17390.304 -17454.976 -17454.976 250.28733 250.28733 31778.639 31778.639 1374.6569 1374.6569 Loop time of 20.3931 on 1 procs for 1000 steps with 2000 atoms Performance: 4.237 ns/day, 5.665 hours/ns, 49.036 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.11 | 20.11 | 20.11 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.82 Other | | 0.01315 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516800 ave 516800 max 516800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516800 Ave neighs/atom = 258.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.444331294942, Press = 0.173713306113594 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17390.304 -17390.304 -17454.976 -17454.976 250.28733 250.28733 31778.639 31778.639 1374.6569 1374.6569 95000 -17387.918 -17387.918 -17453.471 -17453.471 253.69726 253.69726 31830.521 31830.521 -3465.9843 -3465.9843 Loop time of 21.2561 on 1 procs for 1000 steps with 2000 atoms Performance: 4.065 ns/day, 5.904 hours/ns, 47.045 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.921 | 20.921 | 20.921 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21143 | 0.21143 | 0.21143 | 0.0 | 0.99 Other | | 0.01281 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516758 ave 516758 max 516758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516758 Ave neighs/atom = 258.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.441184790726, Press = 0.0727112416965445 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17387.918 -17387.918 -17453.471 -17453.471 253.69726 253.69726 31830.521 31830.521 -3465.9843 -3465.9843 96000 -17391.286 -17391.286 -17454.52 -17454.52 244.72103 244.72103 31820.408 31820.408 -2635.4273 -2635.4273 Loop time of 19.7367 on 1 procs for 1000 steps with 2000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.667 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.475 | 19.475 | 19.475 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060278 | 0.060278 | 0.060278 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18847 | 0.18847 | 0.18847 | 0.0 | 0.95 Other | | 0.01286 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516610 ave 516610 max 516610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516610 Ave neighs/atom = 258.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.407984187704, Press = -0.792146886331052 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17391.286 -17391.286 -17454.52 -17454.52 244.72103 244.72103 31820.408 31820.408 -2635.4273 -2635.4273 97000 -17391.098 -17391.098 -17454.587 -17454.587 245.7101 245.7101 31782.655 31782.655 932.36531 932.36531 Loop time of 19.9475 on 1 procs for 1000 steps with 2000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.132 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.645 | 19.645 | 19.645 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060479 | 0.060479 | 0.060479 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18935 | 0.18935 | 0.18935 | 0.0 | 0.95 Other | | 0.05281 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516634 ave 516634 max 516634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516634 Ave neighs/atom = 258.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.396280516702, Press = -0.103234255909697 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17391.098 -17391.098 -17454.587 -17454.587 245.7101 245.7101 31782.655 31782.655 932.36531 932.36531 98000 -17388.792 -17388.792 -17454.275 -17454.275 253.42754 253.42754 31793.921 31793.921 16.451404 16.451404 Loop time of 22.7557 on 1 procs for 1000 steps with 2000 atoms Performance: 3.797 ns/day, 6.321 hours/ns, 43.945 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 | 22.554 | 22.554 | 22.554 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060131 | 0.060131 | 0.060131 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12854 | 0.12854 | 0.12854 | 0.0 | 0.56 Other | | 0.01278 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516678 ave 516678 max 516678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516678 Ave neighs/atom = 258.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394676272331, Press = -0.169867255515818 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17388.792 -17388.792 -17454.275 -17454.275 253.42754 253.42754 31793.921 31793.921 16.451404 16.451404 99000 -17388.23 -17388.23 -17454.621 -17454.621 256.93749 256.93749 31795.666 31795.666 -223.65254 -223.65254 Loop time of 21.8257 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.063 hours/ns, 45.818 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.584 | 21.584 | 21.584 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060129 | 0.060129 | 0.060129 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16851 | 0.16851 | 0.16851 | 0.0 | 0.77 Other | | 0.01282 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516648 ave 516648 max 516648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516648 Ave neighs/atom = 258.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.359469233812, Press = -0.58726042152754 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17388.23 -17388.23 -17454.621 -17454.621 256.93749 256.93749 31795.666 31795.666 -223.65254 -223.65254 100000 -17389.358 -17389.358 -17452.866 -17452.866 245.78354 245.78354 31759.58 31759.58 3395.1107 3395.1107 Loop time of 18.5608 on 1 procs for 1000 steps with 2000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.877 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.378 | 18.378 | 18.378 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041358 | 0.041358 | 0.041358 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12886 | 0.12886 | 0.12886 | 0.0 | 0.69 Other | | 0.01286 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 516658 ave 516658 max 516658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516658 Ave neighs/atom = 258.329 Neighbor list builds = 0 Dangerous builds = 0 31793.8322371835 LAMMPS calculation completed