LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.03446 5.03446 5.03446 Created orthogonal box = (0 0 0) to (50.3446 50.3446 50.3446) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000226974 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 127602.437759586 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 = 18.9421 ghost atom cutoff = 18.9421 binsize = 9.47105, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18.9421 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) = 7.04 | 7.04 | 7.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3412.1867 -3412.1867 -3487.934 -3487.934 293.15 293.15 127602.44 127602.44 634.05485 634.05485 1000 -3322.2933 -3322.2933 -3403.5643 -3403.5643 314.52713 314.52713 130826.69 130826.69 -15.962996 -15.962996 Loop time of 29.7885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.570 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.502 | 29.502 | 29.502 | 0.0 | 99.04 Neigh | 0.12374 | 0.12374 | 0.12374 | 0.0 | 0.42 Comm | 0.049986 | 0.049986 | 0.049986 | 0.0 | 0.17 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.099919 | 0.099919 | 0.099919 | 0.0 | 0.34 Other | | 0.01335 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868306 ave 868306 max 868306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868306 Ave neighs/atom = 434.153 Neighbor list builds = 4 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) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3322.2933 -3322.2933 -3403.5643 -3403.5643 314.52713 314.52713 130826.69 130826.69 -15.962996 -15.962996 2000 -3329.47 -3329.47 -3404.8271 -3404.8271 291.63966 291.63966 130853.32 130853.32 -108.6138 -108.6138 Loop time of 27.2042 on 1 procs for 1000 steps with 2000 atoms Performance: 3.176 ns/day, 7.557 hours/ns, 36.759 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.894 | 26.894 | 26.894 | 0.0 | 98.86 Neigh | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.40 Comm | 0.089848 | 0.089848 | 0.089848 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.099028 | 0.099028 | 0.099028 | 0.0 | 0.36 Other | | 0.01336 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 865718 ave 865718 max 868364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868364 Ave neighs/atom = 434.182 Neighbor list builds = 5 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) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3318.6321 -3318.6321 -3398.8959 -3398.8959 310.6293 310.6293 131010.79 131010.79 -67.209626 -67.209626 3000 -3321.6954 -3321.6954 -3404.265 -3404.265 319.55299 319.55299 130935.73 130935.73 -98.719555 -98.719555 Loop time of 27.5522 on 1 procs for 1000 steps with 2000 atoms Performance: 3.136 ns/day, 7.653 hours/ns, 36.295 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.228 | 27.228 | 27.228 | 0.0 | 98.82 Neigh | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.52 Comm | 0.069914 | 0.069914 | 0.069914 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.098642 | 0.098642 | 0.098642 | 0.0 | 0.36 Other | | 0.01358 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866412 ave 866412 max 866412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866412 Ave neighs/atom = 433.206 Neighbor list builds = 5 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) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3321.6954 -3321.6954 -3404.265 -3404.265 319.55299 319.55299 130935.73 130935.73 -98.719555 -98.719555 4000 -3327.4791 -3327.4791 -3408.1411 -3408.1411 312.17047 312.17047 130665.42 130665.42 3.9281952 3.9281952 Loop time of 27.0876 on 1 procs for 1000 steps with 2000 atoms Performance: 3.190 ns/day, 7.524 hours/ns, 36.917 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.821 | 26.821 | 26.821 | 0.0 | 99.01 Neigh | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.38 Comm | 0.049896 | 0.049896 | 0.049896 | 0.0 | 0.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.099059 | 0.099059 | 0.099059 | 0.0 | 0.37 Other | | 0.01377 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 865920 ave 865920 max 865920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 865920 Ave neighs/atom = 432.96 Neighbor list builds = 4 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) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3327.4791 -3327.4791 -3408.1411 -3408.1411 312.17047 312.17047 130665.42 130665.42 3.9281952 3.9281952 5000 -3325.7051 -3325.7051 -3406.6328 -3406.6328 313.19853 313.19853 130642.19 130642.19 39.464757 39.464757 Loop time of 28.1733 on 1 procs for 1000 steps with 2000 atoms Performance: 3.067 ns/day, 7.826 hours/ns, 35.495 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.836 | 27.836 | 27.836 | 0.0 | 98.80 Neigh | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.40 Comm | 0.070267 | 0.070267 | 0.070267 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14039 | 0.14039 | 0.14039 | 0.0 | 0.50 Other | | 0.01359 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 865248 ave 865248 max 865248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 865248 Ave neighs/atom = 432.624 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 310.654634655126, Press = -18.3074544657884 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3325.7051 -3325.7051 -3406.6328 -3406.6328 313.19853 313.19853 130642.19 130642.19 39.464757 39.464757 6000 -3325.1022 -3325.1022 -3404.8979 -3404.8979 308.81759 308.81759 130528.22 130528.22 143.44229 143.44229 Loop time of 26.541 on 1 procs for 1000 steps with 2000 atoms Performance: 3.255 ns/day, 7.373 hours/ns, 37.678 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.308 | 26.308 | 26.308 | 0.0 | 99.12 Neigh | 0.08541 | 0.08541 | 0.08541 | 0.0 | 0.32 Comm | 0.051111 | 0.051111 | 0.051111 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083004 | 0.083004 | 0.083004 | 0.0 | 0.31 Other | | 0.01375 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 863596 ave 863596 max 863596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 863596 Ave neighs/atom = 431.798 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.420234934133, Press = 5.98468046953693 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3325.1022 -3325.1022 -3404.8979 -3404.8979 308.81759 308.81759 130528.22 130528.22 143.44229 143.44229 7000 -3320.7055 -3320.7055 -3404.1225 -3404.1225 322.83246 322.83246 130840.38 130840.38 -24.293868 -24.293868 Loop time of 25.4366 on 1 procs for 1000 steps with 2000 atoms Performance: 3.397 ns/day, 7.066 hours/ns, 39.313 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.093 | 25.093 | 25.093 | 0.0 | 98.65 Neigh | 0.1768 | 0.1768 | 0.1768 | 0.0 | 0.70 Comm | 0.070891 | 0.070891 | 0.070891 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082507 | 0.082507 | 0.082507 | 0.0 | 0.32 Other | | 0.01351 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 00 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 869722 ave 869722 max 869722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869722 Ave neighs/atom = 434.861 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 294.413290473234, Press = -0.697955621987591 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3331.511 -3331.511 -3409.6849 -3409.6849 302.54121 302.54121 130711.66 130711.66 -82.459821 -82.459821 8000 -3331.223 -3331.223 -3406.9861 -3406.9861 293.21095 293.21095 130873.05 130873.05 -167.88025 -167.88025 Loop time of 28.4706 on 1 procs for 1000 steps with 2000 atoms Performance: 3.035 ns/day, 7.908 hours/ns, 35.124 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.119 | 28.119 | 28.119 | 0.0 | 98.77 Neigh | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.54 Comm | 0.080294 | 0.080294 | 0.080294 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10433 | 0.10433 | 0.10433 | 0.0 | 0.37 Other | | 0.0135 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 864196 ave 864196 max 864196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 864196 Ave neighs/atom = 432.098 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.551421279948, Press = -4.01423287821312 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3331.223 -3331.223 -3406.9861 -3406.9861 293.21095 293.21095 130873.05 130873.05 -167.88025 -167.88025 9000 -3333.0995 -3333.0995 -3408.2865 -3408.2865 290.98161 290.98161 130536.69 130536.69 37.151661 37.151661 Loop time of 27.6238 on 1 procs for 1000 steps with 2000 atoms Performance: 3.128 ns/day, 7.673 hours/ns, 36.201 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.331 | 27.331 | 27.331 | 0.0 | 98.94 Neigh | 0.14629 | 0.14629 | 0.14629 | 0.0 | 0.53 Comm | 0.04966 | 0.04966 | 0.04966 | 0.0 | 0.18 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.082821 | 0.082821 | 0.082821 | 0.0 | 0.30 Other | | 0.01349 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866504 ave 866504 max 866504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866504 Ave neighs/atom = 433.252 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.541753533541, Press = -3.94627564365426 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3333.0995 -3333.0995 -3408.2865 -3408.2865 290.98161 290.98161 130536.69 130536.69 37.151661 37.151661 10000 -3334.3538 -3334.3538 -3409.2558 -3409.2558 289.87825 289.87825 130468.1 130468.1 51.628105 51.628105 Loop time of 26.6421 on 1 procs for 1000 steps with 2000 atoms Performance: 3.243 ns/day, 7.401 hours/ns, 37.535 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.291 | 26.291 | 26.291 | 0.0 | 98.68 Neigh | 0.10548 | 0.10548 | 0.10548 | 0.0 | 0.40 Comm | 0.069707 | 0.069707 | 0.069707 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.61 Other | | 0.01346 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866904 ave 866904 max 866904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866904 Ave neighs/atom = 433.452 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.222276218318, Press = -1.1997523889072 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3334.3538 -3334.3538 -3409.2558 -3409.2558 289.87825 289.87825 130468.1 130468.1 51.628105 51.628105 11000 -3334.248 -3334.248 -3410.5813 -3410.5813 295.41797 295.41797 130937.36 130937.36 -262.52052 -262.52052 Loop time of 25.2147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.427 ns/day, 7.004 hours/ns, 39.659 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.95 | 24.95 | 24.95 | 0.0 | 98.95 Neigh | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.47 Comm | 0.049707 | 0.049707 | 0.049707 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.082971 | 0.082971 | 0.082971 | 0.0 | 0.33 Other | | 0.01342 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 864130 ave 864130 max 864130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 864130 Ave neighs/atom = 432.065 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 293.328115468523, Press = -2.89993575638757 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3334.248 -3334.248 -3410.5813 -3410.5813 295.41797 295.41797 130937.36 130937.36 -262.52052 -262.52052 12000 -3334.7306 -3334.7306 -3410.6521 -3410.6521 293.82409 293.82409 130150.96 130150.96 262.36776 262.36776 Loop time of 25.6379 on 1 procs for 1000 steps with 2000 atoms Performance: 3.370 ns/day, 7.122 hours/ns, 39.005 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.338 | 25.338 | 25.338 | 0.0 | 98.83 Neigh | 0.093836 | 0.093836 | 0.093836 | 0.0 | 0.37 Comm | 0.049716 | 0.049716 | 0.049716 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.41 Other | | 0.01349 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870940 ave 870940 max 870940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870940 Ave neighs/atom = 435.47 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.742504728559, Press = -0.0636701266825185 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3356.4319 -3356.4319 -3423.3693 -3423.3693 259.05486 259.05486 129728.64 129728.64 248.85574 248.85574 13000 -3355.2336 -3355.2336 -3421.3908 -3421.3908 256.03536 256.03536 130468.14 130468.14 -240.6745 -240.6745 Loop time of 25.6131 on 1 procs for 1000 steps with 2000 atoms Performance: 3.373 ns/day, 7.115 hours/ns, 39.043 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.227 | 25.227 | 25.227 | 0.0 | 98.49 Neigh | 0.1395 | 0.1395 | 0.1395 | 0.0 | 0.54 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12252 | 0.12252 | 0.12252 | 0.0 | 0.48 Other | | 0.01347 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868172 ave 868172 max 868172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868172 Ave neighs/atom = 434.086 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.801778038945, Press = -1.09829145385664 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3355.2336 -3355.2336 -3421.3908 -3421.3908 256.03536 256.03536 130468.14 130468.14 -240.6745 -240.6745 14000 -3353.44 -3353.44 -3417.7061 -3417.7061 248.7166 248.7166 130096.27 130096.27 80.348229 80.348229 Loop time of 22.1366 on 1 procs for 1000 steps with 2000 atoms Performance: 3.903 ns/day, 6.149 hours/ns, 45.174 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.897 | 21.897 | 21.897 | 0.0 | 98.92 Neigh | 0.073037 | 0.073037 | 0.073037 | 0.0 | 0.33 Comm | 0.070765 | 0.070765 | 0.070765 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082104 | 0.082104 | 0.082104 | 0.0 | 0.37 Other | | 0.01332 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870314 ave 870314 max 870314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870314 Ave neighs/atom = 435.157 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.813835936532, Press = 1.05641044113267 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3353.44 -3353.44 -3417.7061 -3417.7061 248.7166 248.7166 130096.27 130096.27 80.348229 80.348229 15000 -3352.2631 -3352.2631 -3419.4181 -3419.4181 259.89689 259.89689 130124 130124 44.602938 44.602938 Loop time of 22.0964 on 1 procs for 1000 steps with 2000 atoms Performance: 3.910 ns/day, 6.138 hours/ns, 45.256 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.828 | 21.828 | 21.828 | 0.0 | 98.78 Neigh | 0.091148 | 0.091148 | 0.091148 | 0.0 | 0.41 Comm | 0.060441 | 0.060441 | 0.060441 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.47 Other | | 0.01356 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866350 ave 866350 max 866350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866350 Ave neighs/atom = 433.175 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.956138567516, Press = -1.28625486665159 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3352.2631 -3352.2631 -3419.4181 -3419.4181 259.89689 259.89689 130124 130124 44.602938 44.602938 16000 -3356.1515 -3356.1515 -3421.0495 -3421.0495 251.16207 251.16207 130298.3 130298.3 -129.49474 -129.49474 Loop time of 21.8774 on 1 procs for 1000 steps with 2000 atoms Performance: 3.949 ns/day, 6.077 hours/ns, 45.709 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.615 | 21.615 | 21.615 | 0.0 | 98.80 Neigh | 0.086244 | 0.086244 | 0.086244 | 0.0 | 0.39 Comm | 0.080381 | 0.080381 | 0.080381 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082373 | 0.082373 | 0.082373 | 0.0 | 0.38 Other | | 0.01354 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870478 ave 870478 max 870478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870478 Ave neighs/atom = 435.239 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.988361748408, Press = 0.410214936123532 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3356.1515 -3356.1515 -3421.0495 -3421.0495 251.16207 251.16207 130298.3 130298.3 -129.49474 -129.49474 17000 -3355.9205 -3355.9205 -3421.5677 -3421.5677 254.06157 254.06157 129964.37 129964.37 95.555165 95.555165 Loop time of 19.8471 on 1 procs for 1000 steps with 2000 atoms Performance: 4.353 ns/day, 5.513 hours/ns, 50.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.648 | 19.648 | 19.648 | 0.0 | 99.00 Neigh | 0.054569 | 0.054569 | 0.054569 | 0.0 | 0.27 Comm | 0.049427 | 0.049427 | 0.049427 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.082013 | 0.082013 | 0.082013 | 0.0 | 0.41 Other | | 0.01338 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 869944 ave 869944 max 869944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869944 Ave neighs/atom = 434.972 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.925181982812, Press = -0.332527614700861 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3355.9205 -3355.9205 -3421.5677 -3421.5677 254.06157 254.06157 129964.37 129964.37 95.555165 95.555165 18000 -3360.1378 -3360.1378 -3423.2032 -3423.2032 244.06969 244.06969 130117.99 130117.99 -50.401879 -50.401879 Loop time of 19.8712 on 1 procs for 1000 steps with 2000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.633 | 19.633 | 19.633 | 0.0 | 98.80 Neigh | 0.093606 | 0.093606 | 0.093606 | 0.0 | 0.47 Comm | 0.049421 | 0.049421 | 0.049421 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081259 | 0.081259 | 0.081259 | 0.0 | 0.41 Other | | 0.01354 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870520 ave 870520 max 870520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870520 Ave neighs/atom = 435.26 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.804811562301, Press = -0.068295680765579 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3360.1378 -3360.1378 -3423.2032 -3423.2032 244.06969 244.06969 130117.99 130117.99 -50.401879 -50.401879 19000 -3357.169 -3357.169 -3423.8375 -3423.8375 258.01385 258.01385 130061.43 130061.43 5.226997 5.226997 Loop time of 20.1436 on 1 procs for 1000 steps with 2000 atoms Performance: 4.289 ns/day, 5.595 hours/ns, 49.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.928 | 19.928 | 19.928 | 0.0 | 98.93 Neigh | 0.069501 | 0.069501 | 0.069501 | 0.0 | 0.35 Comm | 0.049808 | 0.049808 | 0.049808 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082437 | 0.082437 | 0.082437 | 0.0 | 0.41 Other | | 0.01367 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868458 ave 868458 max 868458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868458 Ave neighs/atom = 434.229 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.834238493467, Press = -0.0881305712549139 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3357.169 -3357.169 -3423.8375 -3423.8375 258.01385 258.01385 130061.43 130061.43 5.226997 5.226997 20000 -3356.9463 -3356.9463 -3421.5832 -3421.5832 250.15148 250.15148 130070.93 130070.93 20.382474 20.382474 Loop time of 19.1508 on 1 procs for 1000 steps with 2000 atoms Performance: 4.512 ns/day, 5.320 hours/ns, 52.217 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.943 | 18.943 | 18.943 | 0.0 | 98.91 Neigh | 0.066615 | 0.066615 | 0.066615 | 0.0 | 0.35 Comm | 0.048522 | 0.048522 | 0.048522 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.079545 | 0.079545 | 0.079545 | 0.0 | 0.42 Other | | 0.01323 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 869454 ave 869454 max 869454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869454 Ave neighs/atom = 434.727 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.893517368207, Press = -0.0244188819219738 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3356.9463 -3356.9463 -3421.5832 -3421.5832 250.15148 250.15148 130070.93 130070.93 20.382474 20.382474 21000 -3356.4691 -3356.4691 -3422.3469 -3422.3469 254.95385 254.95385 130205.46 130205.46 -73.151257 -73.151257 Loop time of 18.8169 on 1 procs for 1000 steps with 2000 atoms Performance: 4.592 ns/day, 5.227 hours/ns, 53.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.599 | 18.599 | 18.599 | 0.0 | 98.84 Neigh | 0.078032 | 0.078032 | 0.078032 | 0.0 | 0.41 Comm | 0.047723 | 0.047723 | 0.047723 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.078933 | 0.078933 | 0.078933 | 0.0 | 0.42 Other | | 0.01309 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 867416 ave 867416 max 867416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867416 Ave neighs/atom = 433.708 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.010193252446, Press = -0.382449879956058 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3356.4691 -3356.4691 -3422.3469 -3422.3469 254.95385 254.95385 130205.46 130205.46 -73.151257 -73.151257 22000 -3353.3862 -3353.3862 -3419.1905 -3419.1905 254.6694 254.6694 130260.37 130260.37 -49.248622 -49.248622 Loop time of 19.7339 on 1 procs for 1000 steps with 2000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.503 | 19.503 | 19.503 | 0.0 | 98.83 Neigh | 0.086142 | 0.086142 | 0.086142 | 0.0 | 0.44 Comm | 0.04975 | 0.04975 | 0.04975 | 0.0 | 0.25 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.081622 | 0.081622 | 0.081622 | 0.0 | 0.41 Other | | 0.01344 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870654 ave 870654 max 870654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870654 Ave neighs/atom = 435.327 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.913280593885, Press = 0.120879858594048 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3353.3862 -3353.3862 -3419.1905 -3419.1905 254.6694 254.6694 130260.37 130260.37 -49.248622 -49.248622 23000 -3355.6681 -3355.6681 -3421.0082 -3421.0082 252.8731 252.8731 129873.71 129873.71 179.53291 179.53291 Loop time of 19.5737 on 1 procs for 1000 steps with 2000 atoms Performance: 4.414 ns/day, 5.437 hours/ns, 51.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.344 | 19.344 | 19.344 | 0.0 | 98.83 Neigh | 0.085448 | 0.085448 | 0.085448 | 0.0 | 0.44 Comm | 0.04976 | 0.04976 | 0.04976 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081083 | 0.081083 | 0.081083 | 0.0 | 0.41 Other | | 0.01336 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 867190 ave 867190 max 867190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867190 Ave neighs/atom = 433.595 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.978996156818, Press = -0.277510675202835 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3355.6681 -3355.6681 -3421.0082 -3421.0082 252.8731 252.8731 129873.71 129873.71 179.53291 179.53291 24000 -3355.5411 -3355.5411 -3422.0884 -3422.0884 257.54464 257.54464 130557.28 130557.28 -311.71547 -311.71547 Loop time of 19.9802 on 1 procs for 1000 steps with 2000 atoms Performance: 4.324 ns/day, 5.550 hours/ns, 50.049 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.758 | 19.758 | 19.758 | 0.0 | 98.89 Neigh | 0.077576 | 0.077576 | 0.077576 | 0.0 | 0.39 Comm | 0.049166 | 0.049166 | 0.049166 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.081708 | 0.081708 | 0.081708 | 0.0 | 0.41 Other | | 0.01333 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 866774 ave 866774 max 866774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 866774 Ave neighs/atom = 433.387 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.999281754025, Press = -0.296579738666452 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3355.5411 -3355.5411 -3422.0884 -3422.0884 257.54464 257.54464 130557.28 130557.28 -311.71547 -311.71547 25000 -3356.6315 -3356.6315 -3424.4209 -3424.4209 262.35187 262.35187 129711.45 129711.45 249.72021 249.72021 Loop time of 19.6106 on 1 procs for 1000 steps with 2000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 50.993 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.397 | 19.397 | 19.397 | 0.0 | 98.91 Neigh | 0.06996 | 0.06996 | 0.06996 | 0.0 | 0.36 Comm | 0.049423 | 0.049423 | 0.049423 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.081196 | 0.081196 | 0.081196 | 0.0 | 0.41 Other | | 0.01319 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 872688 ave 872688 max 872688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 872688 Ave neighs/atom = 436.344 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.956183629111, Press = 0.24164021534295 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3356.6315 -3356.6315 -3424.4209 -3424.4209 262.35187 262.35187 129711.45 129711.45 249.72021 249.72021 26000 -3355.0157 -3355.0157 -3421.723 -3421.723 258.16382 258.16382 130217.31 130217.31 -64.020293 -64.020293 Loop time of 19.4907 on 1 procs for 1000 steps with 2000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.266 | 19.266 | 19.266 | 0.0 | 98.85 Neigh | 0.082168 | 0.082168 | 0.082168 | 0.0 | 0.42 Comm | 0.048864 | 0.048864 | 0.048864 | 0.0 | 0.25 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.080694 | 0.080694 | 0.080694 | 0.0 | 0.41 Other | | 0.01319 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 867190 ave 867190 max 867190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 867190 Ave neighs/atom = 433.595 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 252.992706577703, Press = -0.450576743835223 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3355.0157 -3355.0157 -3421.723 -3421.723 258.16382 258.16382 130217.31 130217.31 -64.020293 -64.020293 27000 -3355.9935 -3355.9935 -3421.7432 -3421.7432 254.45777 254.45777 130092.88 130092.88 6.7426037 6.7426037 Loop time of 19.6873 on 1 procs for 1000 steps with 2000 atoms Performance: 4.389 ns/day, 5.469 hours/ns, 50.794 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.464 | 19.464 | 19.464 | 0.0 | 98.86 Neigh | 0.077761 | 0.077761 | 0.077761 | 0.0 | 0.39 Comm | 0.051398 | 0.051398 | 0.051398 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08118 | 0.08118 | 0.08118 | 0.0 | 0.41 Other | | 0.01334 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 869096 ave 869096 max 869096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 869096 Ave neighs/atom = 434.548 Neighbor list builds = 4 Dangerous builds = 0 130136.046830869 LAMMPS calculation completed