LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000383139 secs Initial system volume: 65552.3565796382 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.129 -13278.129 -13440 -13440 313.15 313.15 65552.357 65552.357 2637.5543 2637.5543 1000 -13108.95 -13108.95 -13280.401 -13280.401 331.68425 331.68425 66585.621 66585.621 -187.9501 -187.9501 Loop time of 32.2805 on 1 procs for 1000 steps with 4000 atoms Performance: 2.677 ns/day, 8.967 hours/ns, 30.978 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.04 | 31.04 | 31.04 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.52 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.96514 | 0.96514 | 0.96514 | 0.0 | 2.99 Other | | 0.1069 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13108.95 -13108.95 -13280.401 -13280.401 331.68425 331.68425 66585.621 66585.621 -187.9501 -187.9501 2000 -13118.654 -13118.654 -13279.929 -13279.929 311.99679 311.99679 66598.856 66598.856 -665.2747 -665.2747 Loop time of 35.8637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.409 ns/day, 9.962 hours/ns, 27.883 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.02 | 35.02 | 35.02 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22502 | 0.22502 | 0.22502 | 0.0 | 0.63 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.54052 | 0.54052 | 0.54052 | 0.0 | 1.51 Other | | 0.07823 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425356 ave 425356 max 425356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425356 Ave neighs/atom = 106.339 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13118.654 -13118.654 -13279.929 -13279.929 311.99679 311.99679 66598.856 66598.856 -665.2747 -665.2747 3000 -13117.079 -13117.079 -13279.698 -13279.698 314.59696 314.59696 66544.529 66544.529 -177.21676 -177.21676 Loop time of 34.834 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.676 hours/ns, 28.708 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.947 | 33.947 | 33.947 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.30 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.62088 | 0.62088 | 0.62088 | 0.0 | 1.78 Other | | 0.1598 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424946 ave 424946 max 424946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424946 Ave neighs/atom = 106.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13117.079 -13117.079 -13279.698 -13279.698 314.59696 314.59696 66544.529 66544.529 -177.21676 -177.21676 4000 -13114.109 -13114.109 -13275.99 -13275.99 313.16996 313.16996 66557.175 66557.175 -6.666007 -6.666007 Loop time of 34.9344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.473 ns/day, 9.704 hours/ns, 28.625 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.121 | 34.121 | 34.121 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18886 | 0.18886 | 0.18886 | 0.0 | 0.54 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48209 | 0.48209 | 0.48209 | 0.0 | 1.38 Other | | 0.1424 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426468 ave 426468 max 426468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426468 Ave neighs/atom = 106.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13114.109 -13114.109 -13275.99 -13275.99 313.16996 313.16996 66557.175 66557.175 -6.666007 -6.666007 5000 -13119.418 -13119.418 -13280.804 -13280.804 312.211 312.211 66545.943 66545.943 -187.50869 -187.50869 Loop time of 34.9779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.470 ns/day, 9.716 hours/ns, 28.589 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.332 | 34.332 | 34.332 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068621 | 0.068621 | 0.068621 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52963 | 0.52963 | 0.52963 | 0.0 | 1.51 Other | | 0.04768 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425738 ave 425738 max 425738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425738 Ave neighs/atom = 106.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.298638231092, Press = -75.8158530726859 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13119.418 -13119.418 -13280.804 -13280.804 312.211 312.211 66545.943 66545.943 -187.50869 -187.50869 6000 -13113.882 -13113.882 -13275.229 -13275.229 312.13637 312.13637 66610.103 66610.103 -533.82626 -533.82626 Loop time of 34.6939 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.637 hours/ns, 28.823 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.598 | 33.598 | 33.598 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2483 | 0.2483 | 0.2483 | 0.0 | 0.72 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.78537 | 0.78537 | 0.78537 | 0.0 | 2.26 Other | | 0.06265 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426344 ave 426344 max 426344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426344 Ave neighs/atom = 106.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945903565342, Press = -0.734272842687543 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13113.882 -13113.882 -13275.229 -13275.229 312.13637 312.13637 66610.103 66610.103 -533.82626 -533.82626 7000 -13119.788 -13119.788 -13278.536 -13278.536 307.10945 307.10945 66478.261 66478.261 636.03482 636.03482 Loop time of 34.5204 on 1 procs for 1000 steps with 4000 atoms Performance: 2.503 ns/day, 9.589 hours/ns, 28.968 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.016 | 34.016 | 34.016 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068729 | 0.068729 | 0.068729 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33617 | 0.33617 | 0.33617 | 0.0 | 0.97 Other | | 0.09954 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425354 ave 425354 max 425354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425354 Ave neighs/atom = 106.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.078982988331, Press = 10.4005899029777 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13119.788 -13119.788 -13278.536 -13278.536 307.10945 307.10945 66478.261 66478.261 636.03482 636.03482 8000 -13115.172 -13115.172 -13276.943 -13276.943 312.9559 312.9559 66453.7 66453.7 1161.7749 1161.7749 Loop time of 33.2244 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.229 hours/ns, 30.098 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.371 | 32.371 | 32.371 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.59623 | 0.59623 | 0.59623 | 0.0 | 1.79 Other | | 0.1282 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427726 ave 427726 max 427726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427726 Ave neighs/atom = 106.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979605606397, Press = -8.38643023098105 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13115.172 -13115.172 -13276.943 -13276.943 312.9559 312.9559 66453.7 66453.7 1161.7749 1161.7749 9000 -13119.588 -13119.588 -13278.229 -13278.229 306.901 306.901 66598.116 66598.116 -577.73508 -577.73508 Loop time of 33.8386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.400 hours/ns, 29.552 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.934 | 32.934 | 32.934 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25875 | 0.25875 | 0.25875 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5564 | 0.5564 | 0.5564 | 0.0 | 1.64 Other | | 0.08964 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428002 ave 428002 max 428002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428002 Ave neighs/atom = 107.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853961693281, Press = -8.74587449639117 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13119.588 -13119.588 -13278.229 -13278.229 306.901 306.901 66598.116 66598.116 -577.73508 -577.73508 10000 -13114.689 -13114.689 -13277.867 -13277.867 315.68004 315.68004 66615.206 66615.206 -668.27915 -668.27915 Loop time of 33.6335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.343 hours/ns, 29.732 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.798 | 32.798 | 32.798 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 0.38 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.6567 | 0.6567 | 0.6567 | 0.0 | 1.95 Other | | 0.04963 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425178 ave 425178 max 425178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425178 Ave neighs/atom = 106.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.7795324524, Press = 0.8101142007141 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13114.689 -13114.689 -13277.867 -13277.867 315.68004 315.68004 66615.206 66615.206 -668.27915 -668.27915 11000 -13119.388 -13119.388 -13280.381 -13280.381 311.45181 311.45181 66518.406 66518.406 229.49021 229.49021 Loop time of 34.1989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.526 ns/day, 9.500 hours/ns, 29.241 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.471 | 33.471 | 33.471 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49871 | 0.49871 | 0.49871 | 0.0 | 1.46 Other | | 0.1 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424668 ave 424668 max 424668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424668 Ave neighs/atom = 106.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791705158117, Press = 2.23368536166421 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13119.388 -13119.388 -13280.381 -13280.381 311.45181 311.45181 66518.406 66518.406 229.49021 229.49021 12000 -13112.58 -13112.58 -13274.527 -13274.527 313.29898 313.29898 66514.787 66514.787 755.13386 755.13386 Loop time of 33.4711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.581 ns/day, 9.298 hours/ns, 29.877 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.516 | 32.516 | 32.516 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21814 | 0.21814 | 0.21814 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.71799 | 0.71799 | 0.71799 0.0 | 2.52 Other | | 0.09969 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425502 ave 425502 max 425502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425502 Ave neighs/atom = 106.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.660213847518, Press = 0.311567544067572 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13093.677 -13093.677 -13265.704 -13265.704 332.79757 332.79757 66596.555 66596.555 281.0354 281.0354 13000 -13095.07 -13095.07 -13264.343 -13264.343 327.47163 327.47163 66732.739 66732.739 -1231.849 -1231.849 Loop time of 33.9324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.426 hours/ns, 29.470 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.845 | 32.845 | 32.845 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.87853 | 0.87853 | 0.87853 | 0.0 | 2.59 Other | | 0.07992 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426154 ave 426154 max 426154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426154 Ave neighs/atom = 106.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.505806404392, Press = 6.93985857317035 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13095.07 -13095.07 -13264.343 -13264.343 327.47163 327.47163 66732.739 66732.739 -1231.849 -1231.849 14000 -13094.967 -13094.967 -13267.596 -13267.596 333.9635 333.9635 66487.446 66487.446 1516.1451 1516.1451 Loop time of 33.8008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.556 ns/day, 9.389 hours/ns, 29.585 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.035 | 33.035 | 33.035 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068565 | 0.068565 | 0.068565 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5564 | 0.5564 | 0.5564 | 0.0 | 1.65 Other | | 0.1408 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422938 ave 422938 max 422938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422938 Ave neighs/atom = 105.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.535840420002, Press = 4.32388139572329 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13094.967 -13094.967 -13267.596 -13267.596 333.9635 333.9635 66487.446 66487.446 1516.1451 1516.1451 15000 -13091.292 -13091.292 -13267.426 -13267.426 340.74212 340.74212 66664.809 66664.809 -581.36029 -581.36029 Loop time of 33.933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.546 ns/day, 9.426 hours/ns, 29.470 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.944 | 32.944 | 32.944 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.72067 | 0.72067 | 0.72067 | 0.0 | 2.12 Other | | 0.1097 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427602 ave 427602 max 427602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427602 Ave neighs/atom = 106.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.569896693067, Press = 0.00962911816966065 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13091.292 -13091.292 -13267.426 -13267.426 340.74212 340.74212 66664.809 66664.809 -581.36029 -581.36029 16000 -13097.7 -13097.7 -13268.13 -13268.13 329.70994 329.70994 66612.8 66612.8 -125.6136 -125.6136 Loop time of 33.9683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.436 hours/ns, 29.439 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.143 | 33.143 | 33.143 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.64679 | 0.64679 | 0.64679 | 0.0 | 1.90 Other | | 0.01963 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424526 ave 424526 max 424526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424526 Ave neighs/atom = 106.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.6107719084, Press = 3.81876067473263 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13097.7 -13097.7 -13268.13 -13268.13 329.70994 329.70994 66612.8 66612.8 -125.6136 -125.6136 17000 -13094.857 -13094.857 -13267.695 -13267.695 334.36751 334.36751 66565.76 66565.76 690.64062 690.64062 Loop time of 34.1368 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.482 hours/ns, 29.294 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.299 | 33.299 | 33.299 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15944 | 0.15944 | 0.15944 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53831 | 0.53831 | 0.53831 | 0.0 | 1.58 Other | | 0.14 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425448 ave 425448 max 425448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425448 Ave neighs/atom = 106.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.652173637699, Press = 1.60029178794038 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13094.857 -13094.857 -13267.695 -13267.695 334.36751 334.36751 66565.76 66565.76 690.64062 690.64062 18000 -13098.582 -13098.582 -13269.664 -13269.664 330.97102 330.97102 66635.361 66635.361 -361.55299 -361.55299 Loop time of 33.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.376 hours/ns, 29.628 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.736 | 32.736 | 32.736 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15914 | 0.15914 | 0.15914 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.747 | 0.747 | 0.747 | 0.0 | 2.21 Other | | 0.1097 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425906 ave 425906 max 425906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425906 Ave neighs/atom = 106.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.551340632362, Press = 0.520112159355725 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13098.582 -13098.582 -13269.664 -13269.664 330.97102 330.97102 66635.361 66635.361 -361.55299 -361.55299 19000 -13095.326 -13095.326 -13267.414 -13267.414 332.91572 332.91572 66624.232 66624.232 -17.389797 -17.389797 Loop time of 32.9983 on 1 procs for 1000 steps with 4000 atoms Performance: 2.618 ns/day, 9.166 hours/ns, 30.305 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.962 | 31.962 | 31.962 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.85782 | 0.85782 | 0.85782 | 0.0 | 2.60 Other | | 0.04973 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424676 ave 424676 max 424676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424676 Ave neighs/atom = 106.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586346213592, Press = 2.59485655494781 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13095.326 -13095.326 -13267.414 -13267.414 332.91572 332.91572 66624.232 66624.232 -17.389797 -17.389797 20000 -13102.023 -13102.023 -13271.239 -13271.239 327.36137 327.36137 66584.156 66584.156 88.812491 88.812491 Loop time of 32.425 on 1 procs for 1000 steps with 4000 atoms Performance: 2.665 ns/day, 9.007 hours/ns, 30.840 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.544 | 31.544 | 31.544 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.69855 | 0.69855 | 0.69855 | 0.0 | 2.15 Other | | 0.05961 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425050 ave 425050 max 425050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425050 Ave neighs/atom = 106.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.467973917187, Press = 0.444803576555639 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13102.023 -13102.023 -13271.239 -13271.239 327.36137 327.36137 66584.156 66584.156 88.812491 88.812491 21000 -13095.676 -13095.676 -13267.448 -13267.448 332.30434 332.30434 66705.378 66705.378 -1003.8351 -1003.8351 Loop time of 31.0898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.779 ns/day, 8.636 hours/ns, 32.165 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.313 | 30.313 | 30.313 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069025 | 0.069025 | 0.069025 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.6083 | 0.6083 | 0.6083 | 0.0 | 1.96 Other | | 0.09979 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426132 ave 426132 max 426132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426132 Ave neighs/atom = 106.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.469086968501, Press = 2.08804049388365 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13095.676 -13095.676 -13267.448 -13267.448 332.30434 332.30434 66705.378 66705.378 -1003.8351 -1003.8351 22000 -13090.17 -13090.17 -13266.526 -13266.526 341.17269 341.17269 66479.972 66479.972 1729.8411 1729.8411 Loop time of 28.3925 on 1 procs for 1000 steps with 4000 atoms Performance: 3.043 ns/day, 7.887 hours/ns, 35.221 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.676 | 27.676 | 27.676 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098989 | 0.098989 | 0.098989 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55783 | 0.55783 | 0.55783 | 0.0 | 1.96 Other | | 0.05958 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423802 ave 423802 max 423802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423802 Ave neighs/atom = 105.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.465711365096, Press = 2.95971589385123 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13090.17 -13090.17 -13266.526 -13266.526 341.17269 341.17269 66479.972 66479.972 1729.8411 1729.8411 23000 -13097.675 -13097.675 -13268.451 -13268.451 330.37876 330.37876 66667.148 66667.148 -678.92309 -678.92309 Loop time of 25.5049 on 1 procs for 1000 steps with 4000 atoms Performance: 3.388 ns/day, 7.085 hours/ns, 39.208 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.92 | 24.92 | 24.92 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058526 | 0.058526 | 0.058526 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40675 | 0.40675 | 0.40675 | 0.0 | 1.59 Other | | 0.1197 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428184 ave 428184 max 428184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428184 Ave neighs/atom = 107.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.55325238975, Press = -0.825711504727492 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13097.675 -13097.675 -13268.451 -13268.451 330.37876 330.37876 66667.148 66667.148 -678.92309 -678.92309 24000 -13099.946 -13099.946 -13269.08 -13269.08 327.20137 327.20137 66655.571 66655.571 -461.07011 -461.07011 Loop time of 24.6556 on 1 procs for 1000 steps with 4000 atoms Performance: 3.504 ns/day, 6.849 hours/ns, 40.559 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.923 | 23.923 | 23.923 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11871 | 0.11871 | 0.11871 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55363 | 0.55363 | 0.55363 | 0.0 | 2.25 Other | | 0.05984 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424514 ave 424514 max 424514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424514 Ave neighs/atom = 106.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.597286019042, Press = 2.75870474684282 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13099.946 -13099.946 -13269.08 -13269.08 327.20137 327.20137 66655.571 66655.571 -461.07011 -461.07011 25000 -13093.702 -13093.702 -13267.587 -13267.587 336.39348 336.39348 66510.807 66510.807 1284.7194 1284.7194 Loop time of 24.5333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.522 ns/day, 6.815 hours/ns, 40.761 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.802 | 23.802 | 23.802 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098944 | 0.098944 | 0.098944 | 0.0 | 0.40 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.55254 | 0.55254 | 0.55254 | 0.0 | 2.25 Other | | 0.07943 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424198 ave 424198 max 424198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424198 Ave neighs/atom = 106.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.630045447826, Press = 0.767581953012559 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13093.702 -13093.702 -13267.587 -13267.587 336.39348 336.39348 66510.807 66510.807 1284.7194 1284.7194 26000 -13096.984 -13096.984 -13269.442 -13269.442 333.63333 333.63333 66644.948 66644.948 -535.57203 -535.57203 Loop time of 23.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 3.670 ns/day, 6.540 hours/ns, 42.476 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.887 | 22.887 | 22.887 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15825 | 0.15825 | 0.15825 | 0.0 | 0.67 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41814 | 0.41814 | 0.41814 | 0.0 | 1.78 Other | | 0.07953 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427500 ave 427500 max 427500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427500 Ave neighs/atom = 106.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.665383366614, Press = 0.331060522728848 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13096.984 -13096.984 -13269.442 -13269.442 333.63333 333.63333 66644.948 66644.948 -535.57203 -535.57203 27000 -13088.033 -13088.033 -13261.992 -13261.992 336.53578 336.53578 66658.085 66658.085 -249.63473 -249.63473 Loop time of 22.5376 on 1 procs for 1000 steps with 4000 atoms Performance: 3.834 ns/day, 6.260 hours/ns, 44.370 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 | 21.825 | 21.825 | 21.825 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038177 | 0.038177 | 0.038177 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.65514 | 0.65514 | 0.65514 | 0.0 | 2.91 Other | | 0.01941 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424512 ave 424512 max 424512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424512 Ave neighs/atom = 106.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762563264643, Press = 1.88103689958141 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13088.033 -13088.033 -13261.992 -13261.992 336.53578 336.53578 66658.085 66658.085 -249.63473 -249.63473 28000 -13096.894 -13096.894 -13271.026 -13271.026 336.87139 336.87139 66565.071 66565.071 413.71423 413.71423 Loop time of 21.8478 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.069 hours/ns, 45.771 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.199 | 21.199 | 21.199 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078467 | 0.078467 | 0.078467 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43043 | 0.43043 | 0.43043 | 0.0 | 1.97 Other | | 0.1396 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424642 ave 424642 max 424642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424642 Ave neighs/atom = 106.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.822317778186, Press = 0.850575936133211 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13096.894 -13096.894 -13271.026 -13271.026 336.87139 336.87139 66565.071 66565.071 413.71423 413.71423 29000 -13096.306 -13096.306 -13267.867 -13267.867 331.89559 331.89559 66689.993 66689.993 -896.49248 -896.49248 Loop time of 20.6337 on 1 procs for 1000 steps with 4000 atoms Performance: 4.187 ns/day, 5.732 hours/ns, 48.464 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.08 | 20.08 | 20.08 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078225 | 0.078225 | 0.078225 | 0.0 | 0.38 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.43574 | 0.43574 | 0.43574 | 0.0 | 2.11 Other | | 0.03947 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426144 ave 426144 max 426144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426144 Ave neighs/atom = 106.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871233708342, Press = 0.543022495534481 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13096.306 -13096.306 -13267.867 -13267.867 331.89559 331.89559 66689.993 66689.993 -896.49248 -896.49248 30000 -13093.817 -13093.817 -13268.585 -13268.585 338.09997 338.09997 66570.726 66570.726 503.63772 503.63772 Loop time of 21.0996 on 1 procs for 1000 steps with 4000 atoms Performance: 4.095 ns/day, 5.861 hours/ns, 47.394 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.607 | 20.607 | 20.607 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078167 | 0.078167 | 0.078167 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35487 | 0.35487 | 0.35487 | 0.0 | 1.68 Other | | 0.05947 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423952 ave 423952 max 423952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423952 Ave neighs/atom = 105.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907334235451, Press = 2.42510000285352 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13093.817 -13093.817 -13268.585 -13268.585 338.09997 338.09997 66570.726 66570.726 503.63772 503.63772 31000 -13094.172 -13094.172 -13270.068 -13270.068 340.28341 340.28341 66537.53 66537.53 840.65225 840.65225 Loop time of 23.4405 on 1 procs for 1000 steps with 4000 atoms Performance: 3.686 ns/day, 6.511 hours/ns, 42.661 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 | 22.717 | 22.717 | 22.717 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098542 | 0.098542 | 0.098542 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56517 | 0.56517 | 0.56517 | 0.0 | 2.41 Other | | 0.05968 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426276 ave 426276 max 426276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426276 Ave neighs/atom = 106.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012806637448, Press = -0.387638668171267 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13094.172 -13094.172 -13270.068 -13270.068 340.28341 340.28341 66537.53 66537.53 840.65225 840.65225 32000 -13094.053 -13094.053 -13264.923 -13264.923 330.55877 330.55877 66818.172 66818.172 -2248.4737 -2248.4737 Loop time of 23.047 on 1 procs for 1000 steps with 4000 atoms Performance: 3.749 ns/day, 6.402 hours/ns, 43.390 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.397 | 22.397 | 22.397 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099008 | 0.099008 | 0.099008 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4511 | 0.4511 | 0.4511 | 0.0 | 1.96 Other | | 0.09952 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426644 ave 426644 max 426644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426644 Ave neighs/atom = 106.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.032044651172, Press = 0.631717097212267 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13094.053 -13094.053 -13264.923 -13264.923 330.55877 330.55877 66818.172 66818.172 -2248.4737 -2248.4737 33000 -13100.313 -13100.313 -13271.047 -13271.047 330.29644 330.29644 66535.793 66535.793 633.71596 633.71596 Loop time of 22.902 on 1 procs for 1000 steps with 4000 atoms Performance: 3.773 ns/day, 6.362 hours/ns, 43.664 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.267 | 22.267 | 22.267 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17359 | 0.17359 | 0.17359 | 0.0 | 0.76 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.38219 | 0.38219 | 0.38219 | 0.0 | 1.67 Other | | 0.07974 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 421284 ave 421284 max 421284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421284 Ave neighs/atom = 105.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.068648382413, Press = 2.2773334345561 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13100.313 -13100.313 -13271.047 -13271.047 330.29644 330.29644 66535.793 66535.793 633.71596 633.71596 34000 -13091.938 -13091.938 -13265.775 -13265.775 336.29832 336.29832 66597.832 66597.832 294.98802 294.98802 Loop time of 22.344 on 1 procs for 1000 steps with 4000 atoms Performance: 3.867 ns/day, 6.207 hours/ns, 44.755 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.8 | 21.8 | 21.8 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078416 | 0.078416 | 0.078416 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40576 | 0.40576 | 0.40576 | 0.0 | 1.82 Other | | 0.05954 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426656 ave 426656 max 426656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426656 Ave neighs/atom = 106.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.054325896035, Press = 0.330438282673152 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13091.938 -13091.938 -13265.775 -13265.775 336.29832 336.29832 66597.832 66597.832 294.98802 294.98802 35000 -13097.671 -13097.671 -13270.072 -13270.072 333.52297 333.52297 66657.722 66657.722 -750.0284 -750.0284 Loop time of 23.2859 on 1 procs for 1000 steps with 4000 atoms Performance: 3.710 ns/day, 6.468 hours/ns, 42.944 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 | 22.592 | 22.592 | 22.592 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07867 | 0.07867 | 0.07867 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.51551 | 0.51551 | 0.51551 | 0.0 | 2.21 Other | | 0.09968 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425688 ave 425688 max 425688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425688 Ave neighs/atom = 106.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.052085894748, Press = 1.14970902567553 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13097.671 -13097.671 -13270.072 -13270.072 333.52297 333.52297 66657.722 66657.722 -750.0284 -750.0284 36000 -13096.837 -13096.837 -13268.095 -13268.095 331.3098 331.3098 66560.528 66560.528 606.64529 606.64529 Loop time of 21.69 on 1 procs for 1000 steps with 4000 atoms Performance: 3.983 ns/day, 6.025 hours/ns, 46.104 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.226 | 21.226 | 21.226 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078295 | 0.078295 | 0.078295 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30622 | 0.30622 | 0.30622 | 0.0 | 1.41 Other | | 0.07943 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424388 ave 424388 max 424388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424388 Ave neighs/atom = 106.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982572064245, Press = 1.51332076481852 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13096.837 -13096.837 -13268.095 -13268.095 331.3098 331.3098 66560.528 66560.528 606.64529 606.64529 37000 -13092.884 -13092.884 -13264.677 -13264.677 332.34583 332.34583 66605.314 66605.314 142.13114 142.13114 Loop time of 20.7937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.155 ns/day, 5.776 hours/ns, 48.092 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.315 | 20.315 | 20.315 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05837 | 0.05837 | 0.05837 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38063 | 0.38063 | 0.38063 | 0.0 | 1.83 Other | | 0.03946 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426266 ave 426266 max 426266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426266 Ave neighs/atom = 106.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003115300831, Press = -1.32821276324891 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13092.884 -13092.884 -13264.677 -13264.677 332.34583 332.34583 66605.314 66605.314 142.13114 142.13114 38000 -13097.274 -13097.274 -13269.601 -13269.601 333.37815 333.37815 66714.617 66714.617 -1303.9025 -1303.9025 Loop time of 20.9729 on 1 procs for 1000 steps with 4000 atoms Performance: 4.120 ns/day, 5.826 hours/ns, 47.681 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.49 | 20.49 | 20.49 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038152 | 0.038152 | 0.038152 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40557 | 0.40557 | 0.40557 | 0.0 | 1.93 Other | | 0.03953 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425076 ave 425076 max 425076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425076 Ave neighs/atom = 106.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.055247094299, Press = 1.46164790807243 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13097.274 -13097.274 -13269.601 -13269.601 333.37815 333.37815 66714.617 66714.617 -1303.9025 -1303.9025 39000 -13088.568 -13088.568 -13263.332 -13263.332 338.09272 338.09272 66564.644 66564.644 853.96409 853.96409 Loop time of 21.9892 on 1 procs1.0342 on 1 procs for 1000 steps with 4000 atoms Performance: 4.108 ns/day, 5.843 hours/ns, 47.542 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.37 | 20.37 | 20.37 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098571 | 0.098571 | 0.098571 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52608 | 0.52608 | 0.52608 | 0.0 | 2.50 Other | | 0.03983 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426194 ave 426194 max 426194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426194 Ave neighs/atom = 106.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839793624208, Press = -0.136433248820814 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13117.533 -13117.533 -13277.49 -13277.49 309.44917 309.44917 66534.687 66534.687 278.9249 278.9249 40000 -13111.689 -13111.689 -13277.913 -13277.913 321.57202 321.57202 66557.149 66557.149 -60.427655 -60.427655 Loop time of 21.1103 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.370 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 | 20.522 | 20.522 | 20.522 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13556 | 0.13556 | 0.13556 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42296 | 0.42296 | 0.42296 | 0.0 | 2.00 Other | | 0.02949 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426482 ave 426482 max 426482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426482 Ave neighs/atom = 106.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878532016837, Press = -0.443323741054366 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13111.689 -13111.689 -13277.913 -13277.913 321.57202 321.57202 66557.149 66557.149 -60.427655 -60.427655 41000 -13115.76 -13115.76 -13277.656 -13277.656 313.1997 313.1997 66632.984 66632.984 -944.43326 -944.43326 Loop time of 20.2937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.257 ns/day, 5.637 hours/ns, 49.276 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.709 | 19.709 | 19.709 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13849 | 0.13849 | 0.13849 | 0.0 | 0.68 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40524 | 0.40524 | 0.40524 | 0.0 | 2.00 Other | | 0.04087 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426064 ave 426064 max 426064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426064 Ave neighs/atom = 106.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866939640319, Press = -0.579871893136507 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13115.76 -13115.76 -13277.656 -13277.656 313.1997 313.1997 66632.984 66632.984 -944.43326 -944.43326 42000 -13117.289 -13117.289 -13278.683 -13278.683 312.22725 312.22725 66597.836 66597.836 -538.97323 -538.97323 Loop time of 19.5792 on 1 procs for 1000 steps with 4000 atoms Performance: 4.413 ns/day, 5.439 hours/ns, 51.075 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.991 | 18.991 | 18.991 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11137 | 0.11137 | 0.11137 | 0.0 | 0.57 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45639 | 0.45639 | 0.45639 | 0.0 | 2.33 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424542 ave 424542 max 424542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424542 Ave neighs/atom = 106.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839525637037, Press = 0.764933264170438 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13117.289 -13117.289 -13278.683 -13278.683 312.22725 312.22725 66597.836 66597.836 -538.97323 -538.97323 43000 -13113.214 -13113.214 -13277.737 -13277.737 318.28129 318.28129 66490.746 66490.746 863.8403 863.8403 Loop time of 19.6603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.864 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.136 | 19.136 | 19.136 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098399 | 0.098399 | 0.098399 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38677 | 0.38677 | 0.38677 | 0.0 | 1.97 Other | | 0.03956 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424914 ave 424914 max 424914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424914 Ave neighs/atom = 106.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.809288805511, Press = 0.465113360423023 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13113.214 -13113.214 -13277.737 -13277.737 318.28129 318.28129 66490.746 66490.746 863.8403 863.8403 44000 -13119.14 -13119.14 -13281.13 -13281.13 313.38057 313.38057 66491.572 66491.572 410.7544 410.7544 Loop time of 19.0221 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.570 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 | 18.7 | 18.7 | 18.7 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038023 | 0.038023 | 0.038023 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26435 | 0.26435 | 0.26435 | 0.0 | 1.39 Other | | 0.01942 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427398 ave 427398 max 427398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427398 Ave neighs/atom = 106.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.810260997576, Press = -0.536227755944312 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13119.14 -13119.14 -13281.13 -13281.13 313.38057 313.38057 66491.572 66491.572 410.7544 410.7544 45000 -13116.368 -13116.368 -13277.382 -13277.382 311.49117 311.49117 66569.894 66569.894 -204.08637 -204.08637 Loop time of 19.1903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.502 ns/day, 5.331 hours/ns, 52.110 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.587 | 18.587 | 18.587 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037922 | 0.037922 | 0.037922 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48569 | 0.48569 | 0.48569 | 0.0 | 2.53 Other | | 0.0797 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426998 ave 426998 max 426998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426998 Ave neighs/atom = 106.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827783514799, Press = -0.422431697308703 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13116.368 -13116.368 -13277.382 -13277.382 311.49117 311.49117 66569.894 66569.894 -204.08637 -204.08637 46000 -13119.641 -13119.641 -13279.985 -13279.985 310.19669 310.19669 66535.967 66535.967 64.117231 64.117231 Loop time of 18.0233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.484 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.6 | 17.6 | 17.6 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038176 | 0.038176 | 0.038176 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32558 | 0.32558 | 0.32558 | 0.0 | 1.81 Other | | 0.05965 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425876 ave 425876 max 425876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425876 Ave neighs/atom = 106.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838268487952, Press = 0.0725630857702753 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13119.641 -13119.641 -13279.985 -13279.985 310.19669 310.19669 66535.967 66535.967 64.117231 64.117231 47000 -13118.438 -13118.438 -13280.607 -13280.607 313.72733 313.72733 66522.036 66522.036 171.69684 171.69684 Loop time of 18.7633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.605 ns/day, 5.212 hours/ns, 53.295 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.291 | 18.291 | 18.291 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078076 | 0.078076 | 0.078076 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3547 | 0.3547 | 0.3547 | 0.0 | 1.89 Other | | 0.0395 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426300 ave 426300 max 426300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426300 Ave neighs/atom = 106.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832672181391, Press = 0.148765967834659 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13118.438 -13118.438 -13280.607 -13280.607 313.72733 313.72733 66522.036 66522.036 171.69684 171.69684 48000 -13116.981 -13116.981 -13277.96 -13277.96 311.42538 311.42538 66485.451 66485.451 736.03152 736.03152 Loop time of 17.3569 on 1 procs for 1000 steps with 4000 atoms Performance: 4.978 ns/day, 4.821 hours/ns, 57.614 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.873 | 16.873 | 16.873 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078077 | 0.078077 | 0.078077 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38621 | 0.38621 | 0.38621 | 0.0 | 2.23 Other | | 0.0197 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426790 ave 426790 max 426790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426790 Ave neighs/atom = 106.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80048631705, Press = -0.259478233643425 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13116.981 -13116.981 -13277.96 -13277.96 311.42538 311.42538 66485.451 66485.451 736.03152 736.03152 49000 -13119.3 -13119.3 -13279.875 -13279.875 310.64355 310.64355 66485.675 66485.675 662.98896 662.98896 Loop time of 18.3831 on 1 procs for 1000 steps with 4000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.398 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.869 | 17.869 | 17.869 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.86 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3155 | 0.3155 | 0.3155 | 0.0 | 1.72 Other | | 0.03976 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427490 ave 427490 max 427490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427490 Ave neighs/atom = 106.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82213089517, Press = -1.06938283445649 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13119.3 -13119.3 -13279.875 -13279.875 310.64355 310.64355 66485.675 66485.675 662.98896 662.98896 50000 -13113.078 -13113.078 -13277.484 -13277.484 318.05432 318.05432 66631.633 66631.633 -865.88771 -865.88771 Loop time of 19.0425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.537 ns/day, 5.290 hours/ns, 52.514 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.707 | 18.707 | 18.707 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058111 | 0.058111 | 0.058111 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25553 | 0.25553 | 0.25553 | 0.0 | 1.34 Other | | 0.02226 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427212 ave 427212 max 427212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427212 Ave neighs/atom = 106.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851753349857, Press = -0.776708109629354 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13113.078 -13113.078 -13277.484 -13277.484 318.05432 318.05432 66631.633 66631.633 -865.88771 -865.88771 51000 -13115.316 -13115.316 -13277.068 -13277.068 312.92006 312.92006 66597.883 66597.883 -556.31421 -556.31421 Loop time of 17.8524 on 1 procs for 1000 steps with 4000 atoms Performance: 4.840 ns/day, 4.959 hours/ns, 56.015 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.459 | 17.459 | 17.459 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058237 | 0.058237 | 0.058237 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31532 | 0.31532 | 0.31532 | 0.0 | 1.77 Other | | 0.01981 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424320 ave 424320 max 424320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424320 Ave neighs/atom = 106.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887199354167, Press = -0.0243899380991921 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13115.316 -13115.316 -13277.068 -13277.068 312.92006 312.92006 66597.883 66597.883 -556.31421 -556.31421 52000 -13114.393 -13114.393 -13276.866 -13276.866 314.31605 314.31605 66558.17 66558.17 -134.06663 -134.06663 Loop time of 18.0599 on 1 procs for 1000 steps with 4000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.371 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 | 17.541 | 17.541 | 17.541 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34002 | 0.34002 | 0.34002 | 0.0 | 1.88 Other | | 0.05962 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425222 ave 425222 max 425222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425222 Ave neighs/atom = 106.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866485341495, Press = 0.180628775846297 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13114.393 -13114.393 -13276.866 -13276.866 314.31605 314.31605 66558.17 66558.17 -134.06663 -134.06663 53000 -13115.175 -13115.175 -13277.076 -13277.076 313.20783 313.20783 66518.715 66518.715 501.54707 501.54707 Loop time of 19.6657 on 1 procs for 1000 steps with 4000 atoms Performance: 4.393 ns/day, 5.463 hours/ns, 50.850 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 | 19.15 | 19.15 | 19.15 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098012 | 0.098012 | 0.098012 | 0.0 | 0.50 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35766 | 0.35766 | 0.35766 | 0.0 | 1.82 Other | | 0.0596 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426194 ave 426194 max 426194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426194 Ave neighs/atom = 106.549 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908504964518, Press = -0.0226636273254386 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13115.175 -13115.175 -13277.076 -13277.076 313.20783 313.20783 66518.715 66518.715 501.54707 501.54707 54000 -13113.461 -13113.461 -13277.292 -13277.292 316.94233 316.94233 66537.503 66537.503 289.20532 289.20532 Loop time of 18.957 on 1 procs for 1000 steps with 4000 atoms Performance: 4.558 ns/day, 5.266 hours/ns, 52.751 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.437 | 18.437 | 18.437 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077882 | 0.077882 | 0.077882 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40248 | 0.40248 | 0.40248 | 0.0 | 2.12 Other | | 0.03945 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426792 ave 426792 max 426792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426792 Ave neighs/atom = 106.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91453878593, Press = -0.430238552552541 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13113.461 -13113.461 -13277.292 -13277.292 316.94233 316.94233 66537.503 66537.503 289.20532 289.20532 55000 -13120.33 -13120.33 -13278.385 -13278.385 305.76875 305.76875 66569.548 66569.548 -343.04489 -343.04489 Loop time of 19.4559 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.398 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.925 | 18.925 | 18.925 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098198 | 0.098198 | 0.098198 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37313 | 0.37313 | 0.37313 | 0.0 | 1.92 Other | | 0.05965 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426336 ave 426336 max 426336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426336 Ave neighs/atom = 106.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.9358430127, Press = -0.457469430608032 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13120.33 -13120.33 -13278.385 -13278.385 305.76875 305.76875 66569.548 66569.548 -343.04489 -343.04489 56000 -13116.28 -13116.28 -13280.731 -13280.731 318.14222 318.14222 66553.79 66553.79 -206.70812 -206.70812 Loop time of 19.6648 on 1 procs for 1000 steps with 4000 atoms Performance: 4.394 ns/day, 5.462 hours/ns, 50.852 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.213 | 19.213 | 19.213 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11644 | 0.11644 | 0.11644 | 0.0 | 0.59 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.28532 | 0.28532 | 0.28532 | 0.0 | 1.45 Other | | 0.0496 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426016 ave 426016 max 426016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426016 Ave neighs/atom = 106.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930660321901, Press = 0.156940697315337 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13116.28 -13116.28 -13280.731 -13280.731 318.14222 318.14222 66553.79 66553.79 -206.70812 -206.70812 57000 -13118.362 -13118.362 -13276.899 -13276.899 306.70119 306.70119 66483.226 66483.226 806.19586 806.19586 Loop time of 19.3088 on 1 procs for 1000 steps with 4000 atoms Performance: 4.475 ns/day, 5.364 hours/ns, 51.790 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 | 18.806 | 18.806 | 18.806 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.66 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31545 | 0.31545 | 0.31545 | 0.0 | 1.63 Other | | 0.05949 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426552 ave 426552 max 426552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426552 Ave neighs/atom = 106.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887145195918, Press = -0.0747210762401154 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13118.362 -13118.362 -13276.899 -13276.899 306.70119 306.70119 66483.226 66483.226 806.19586 806.19586 58000 -13115.113 -13115.113 -13276.16 -13276.16 311.55579 311.55579 66502.322 66502.322 581.82384 581.82384 Loop time of 19.1671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.173 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.554 | 18.554 | 18.554 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09794 | 0.09794 | 0.09794 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46607 | 0.46607 | 0.46607 | 0.0 | 2.43 Other | | 0.04955 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427348 ave 427348 max 427348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427348 Ave neighs/atom = 106.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.870169010722, Press = -0.646625385534471 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13115.113 -13115.113 -13276.16 -13276.16 311.55579 311.55579 66502.322 66502.322 581.82384 581.82384 59000 -13117.649 -13117.649 -13278.968 -13278.968 312.0819 312.0819 66616.262 66616.262 -839.72324 -839.72324 Loop time of 18.4243 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.276 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 | 17.911 | 17.911 | 17.911 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077816 | 0.077816 | 0.077816 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4154 | 0.4154 | 0.4154 | 0.0 | 2.25 Other | | 0.01964 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427076 ave 427076 max 427076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427076 Ave neighs/atom = 106.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857476501421, Press = -0.838720303653101 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13117.649 -13117.649 -13278.968 -13278.968 312.0819 312.0819 66616.262 66616.262 -839.72324 -839.72324 60000 -13117.875 -13117.875 -13279.605 -13279.605 312.87799 312.87799 66635.927 66635.927 -1190.12 -1190.12 Loop time of 19.4981 on 1 procs for 1000 steps with 4000 atoms Performance: 4.431 ns/day, 5.416 hours/ns, 51.287 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 | 18.963 | 18.963 | 18.963 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097981 | 0.097981 | 0.097981 | 0.0 | 0.50 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.40756 | 0.40756 | 0.40756 | 0.0 | 2.09 Other | | 0.02947 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424786 ave 424786 max 424786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424786 Ave neighs/atom = 106.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871135913752, Press = -0.0896014894145807 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13117.875 -13117.875 -13279.605 -13279.605 312.87799 312.87799 66635.927 66635.927 -1190.12 -1190.12 61000 -13116.253 -13116.253 -13277.735 -13277.735 312.39929 312.39929 66546.126 66546.126 168.27593 168.27593 Loop time of 17.3002 on 1 procs for 1000 steps with 4000 atoms Performance: 4.994 ns/day, 4.806 hours/ns, 57.803 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.807 | 16.807 | 16.807 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05763 | 0.05763 | 0.05763 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39643 | 0.39643 | 0.39643 | 0.0 | 2.29 Other | | 0.0395 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424096 ave 424096 max 424096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424096 Ave neighs/atom = 106.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868123894848, Press = 0.414937924006521 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13116.253 -13116.253 -13277.735 -13277.735 312.39929 312.39929 66546.126 66546.126 168.27593 168.27593 62000 -13112.319 -13112.319 -13276.095 -13276.095 316.83752 316.83752 66464.647 66464.647 1210.359 1210.359 Loop time of 17.1826 on 1 procs for 1000 steps with 4000 atoms Performance: 5.028 ns/day, 4.773 hours/ns, 58.198 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.712 | 16.712 | 16.712 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083234 | 0.083234 | 0.083234 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34765 | 0.34765 | 0.34765 | 0.0 | 2.02 Other | | 0.03959 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426384 ave 426384 max 426384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426384 Ave neighs/atom = 106.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872239302411, Press = -0.118141975603594 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13112.319 -13112.319 -13276.095 -13276.095 316.83752 316.83752 66464.647 66464.647 1210.359 1210.359 63000 -13119.645 -13119.645 -13280.134 -13280.134 310.47627 310.47627 66537.04 66537.04 -86.605665 -86.605665 Loop time of 17.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 5.067 ns/day, 4.736 hours/ns, 58.649 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 | 16.636 | 16.636 | 16.636 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058191 | 0.058191 | 0.058191 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32658 | 0.32658 | 0.32658 | 0.0 | 1.92 Other | | 0.02961 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428060 ave 428060 max 428060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428060 Ave neighs/atom = 107.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8858430982, Press = -0.851634720197633 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13119.645 -13119.645 -13280.134 -13280.134 310.47627 310.47627 66537.04 66537.04 -86.605665 -86.605665 64000 -13117.077 -13117.077 -13278.128 -13278.128 311.56453 311.56453 66610.596 66610.596 -785.32644 -785.32644 Loop time of 15.978 on 1 procs for 1000 steps with 4000 atoms Performance: 5.407 ns/day, 4.438 hours/ns, 62.586 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097845 | 0.097845 | 0.097845 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29682 | 0.29682 | 0.29682 | 0.0 | 1.86 Other | | 0.03945 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426020 ave 426020 max 426020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426020 Ave neighs/atom = 106.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.911094081697, Press = -0.305862119607703 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13117.077 -13117.077 -13278.128 -13278.128 311.56453 311.56453 66610.596 66610.596 -785.32644 -785.32644 65000 -13117.631 -13117.631 -13276.593 -13276.593 307.52355 307.52355 66546.277 66546.277 131.70081 131.70081 Loop time of 16.0151 on 1 procs for 1000 steps with 4000 atoms Performance: 5.395 ns/day, 4.449 hours/ns, 62.441 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.471 | 15.471 | 15.471 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17847 | 0.17847 | 0.17847 | 0.0 | 1.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28632 | 0.28632 | 0.28632 | 0.0 | 1.79 Other | | 0.07966 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424988 ave 424988 max 424988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424988 Ave neighs/atom = 106.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935909952471, Press = -0.113813206203923 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13117.631 -13117.631 -13276.593 -13276.593 307.52355 307.52355 66546.277 66546.277 131.70081 131.70081 66000 -13113.36 -13113.36 -13275.833 -13275.833 314.31515 314.31515 66541.736 66541.736 287.91806 287.91806 Loop time of 15.4085 on 1 procs for 1000 steps with 4000 atoms Performance: 5.607 ns/day, 4.280 hours/ns, 64.899 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.011 | 15.011 | 15.011 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25689 | 0.25689 | 0.25689 | 0.0 | 1.67 Other | | 0.01942 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426254 ave 426254 max 426254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426254 Ave neighs/atom = 106.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.971105324314, Press = -0.24281550626751 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13113.36 -13113.36 -13275.833 -13275.833 314.31515 314.31515 66541.736 66541.736 287.91806 287.91806 67000 -13116.796 -13116.796 -13279.177 -13279.177 314.13781 314.13781 66566.483 66566.483 -235.42562 -235.42562 Loop time of 15.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 5.517 ns/day, 4.350 hours/ns, 63.858 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 | 15.221 | 15.221 | 15.221 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057724 | 0.057724 | 0.057724 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34164 | 0.34164 | 0.34164 | 0.0 | 2.18 Other | | 0.0395 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426006 ave 426006 max 426006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426006 Ave neighs/atom = 106.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979260118699, Press = -0.339691545157957 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13116.796 -13116.796 -13279.177 -13279.177 314.13781 314.13781 66566.483 66566.483 -235.42562 -235.42562 68000 -13116.697 -13116.697 -13279.573 -13279.573 315.09433 315.09433 66587.911 66587.911 -656.79392 -656.79392 Loop time of 14.1957 on 1 procs for 1000 steps with 4000 atoms Performance: 6.086 ns/day, 3.943 hours/ns, 70.444 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.848 | 13.848 | 13.848 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05799 | 0.05799 | 0.05799 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25034 | 0.25034 | 0.25034 | 0.0 | 1.76 Other | | 0.03984 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426038 ave 426038 max 426038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426038 Ave neighs/atom = 106.51 Neighbor list builds = 0 Dangerous builds = 0 66548.0813142038 LAMMPS calculation completed