LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) using 1 OpenMP thread(s) per MPI task # create pure copper system units metal lattice fcc 3.75 Lattice spacing in x,y,z = 3.75 3.75 3.75 region box block 0 6 0 6 0 6 create_box 2 box Created orthogonal box = (0 0 0) to (22.5 22.5 22.5) 1 by 2 by 2 MPI processor grid timestep 0.002 create_atoms 1 box Created 864 atoms using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5) create_atoms CPU = 0.001 seconds pair_style eam/alloy pair_coeff * * AlCu.eam.alloy Cu Al # Initialize to a high temperature, then cool in npt ensemble velocity all create 1000.0 6567345 fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt) fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt) fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111 variable toteng equal "etotal" fix 2 all ave/moments 1 10 10 v_toteng mean variance skew kurtosis thermo_style custom step etotal f_2[*] thermo_modify format float %14.8f thermo 1 run 100 Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes Step TotEng f_2[1] f_2[2] f_2[3] f_2[4] 0 -2884.91592826 0.00000000 0.00000000 0.00000000 0.00000000 1 -2888.74473521 0.00000000 0.00000000 0.00000000 0.00000000 2 -2898.78463435 0.00000000 0.00000000 0.00000000 0.00000000 3 -2910.70366466 0.00000000 0.00000000 0.00000000 0.00000000 4 -2919.40999553 0.00000000 0.00000000 0.00000000 0.00000000 5 -2923.23570887 0.00000000 0.00000000 0.00000000 0.00000000 6 -2923.77707961 0.00000000 0.00000000 0.00000000 0.00000000 7 -2922.94386730 0.00000000 0.00000000 0.00000000 0.00000000 8 -2921.92251474 0.00000000 0.00000000 0.00000000 0.00000000 9 -2921.42476103 0.00000000 0.00000000 0.00000000 0.00000000 10 -2921.79501042 -2915.27419717 148.08574615 1.60354430 1.51194865 11 -2922.99498349 -2915.27419717 148.08574615 1.60354430 1.51194865 12 -2924.64023395 -2915.27419717 148.08574615 1.60354430 1.51194865 13 -2926.19980790 -2915.27419717 148.08574615 1.60354430 1.51194865 14 -2927.25022454 -2915.27419717 148.08574615 1.60354430 1.51194865 15 -2927.64953875 -2915.27419717 148.08574615 1.60354430 1.51194865 16 -2927.52804735 -2915.27419717 148.08574615 1.60354430 1.51194865 17 -2927.14916045 -2915.27419717 148.08574615 1.60354430 1.51194865 18 -2926.76078244 -2915.27419717 148.08574615 1.60354430 1.51194865 19 -2926.51878380 -2915.27419717 148.08574615 1.60354430 1.51194865 20 -2926.47129883 -2926.31628615 2.10313655 1.62594474 2.38000930 21 -2926.59030835 -2926.31628615 2.10313655 1.62594474 2.38000930 22 -2926.80121221 -2926.31628615 2.10313655 1.62594474 2.38000930 23 -2927.02526150 -2926.31628615 2.10313655 1.62594474 2.38000930 24 -2927.20079704 -2926.31628615 2.10313655 1.62594474 2.38000930 25 -2927.30192483 -2926.31628615 2.10313655 1.62594474 2.38000930 26 -2927.33194351 -2926.31628615 2.10313655 1.62594474 2.38000930 27 -2927.31647527 -2926.31628615 2.10313655 1.62594474 2.38000930 28 -2927.28391864 -2926.31628615 2.10313655 1.62594474 2.38000930 29 -2927.25821953 -2926.31628615 2.10313655 1.62594474 2.38000930 30 -2927.25085808 -2927.13609190 0.06387000 1.52055179 1.31247839 31 -2927.25723201 -2927.13609190 0.06387000 1.52055179 1.31247839 32 -2927.27197789 -2927.13609190 0.06387000 1.52055179 1.31247839 33 -2927.28667044 -2927.13609190 0.06387000 1.52055179 1.31247839 34 -2927.29879455 -2927.13609190 0.06387000 1.52055179 1.31247839 35 -2927.30701891 -2927.13609190 0.06387000 1.52055179 1.31247839 36 -2927.31785921 -2927.13609190 0.06387000 1.52055179 1.31247839 37 -2927.33272014 -2927.13609190 0.06387000 1.52055179 1.31247839 38 -2927.35282056 -2927.13609190 0.06387000 1.52055179 1.31247839 39 -2927.37849130 -2927.13609190 0.06387000 1.52055179 1.31247839 40 -2927.40448350 -2927.32080685 0.00219675 -0.52051260 -0.50322958 41 -2927.42423249 -2927.32080685 0.00219675 -0.52051260 -0.50322958 42 -2927.43769919 -2927.32080685 0.00219675 -0.52051260 -0.50322958 43 -2927.44493813 -2927.32080685 0.00219675 -0.52051260 -0.50322958 44 -2927.44923137 -2927.32080685 0.00219675 -0.52051260 -0.50322958 45 -2927.45439729 -2927.32080685 0.00219675 -0.52051260 -0.50322958 46 -2927.46365674 -2927.32080685 0.00219675 -0.52051260 -0.50322958 47 -2927.48173952 -2927.32080685 0.00219675 -0.52051260 -0.50322958 48 -2927.50371663 -2927.32080685 0.00219675 -0.52051260 -0.50322958 49 -2927.52750629 -2927.32080685 0.00219675 -0.52051260 -0.50322958 50 -2927.54872274 -2927.47358404 0.00168128 -0.79883601 -0.48497973 51 -2927.56277664 -2927.47358404 0.00168128 -0.79883601 -0.48497973 52 -2927.57050508 -2927.47358404 0.00168128 -0.79883601 -0.48497973 53 -2927.57241043 -2927.47358404 0.00168128 -0.79883601 -0.48497973 54 -2927.57517748 -2927.47358404 0.00168128 -0.79883601 -0.48497973 55 -2927.58161786 -2927.47358404 0.00168128 -0.79883601 -0.48497973 56 -2927.59393740 -2927.47358404 0.00168128 -0.79883601 -0.48497973 57 -2927.61367876 -2927.47358404 0.00168128 -0.79883601 -0.48497973 58 -2927.64096296 -2927.47358404 0.00168128 -0.79883601 -0.48497973 59 -2927.67356621 -2927.47358404 0.00168128 -0.79883601 -0.48497973 60 -2927.70625176 -2927.60908846 0.00241645 -1.10903745 0.07175615 61 -2927.73673853 -2927.60908846 0.00241645 -1.10903745 0.07175615 62 -2927.76292153 -2927.60908846 0.00241645 -1.10903745 0.07175615 63 -2927.78541405 -2927.60908846 0.00241645 -1.10903745 0.07175615 64 -2927.80292853 -2927.60908846 0.00241645 -1.10903745 0.07175615 65 -2927.81988675 -2927.60908846 0.00241645 -1.10903745 0.07175615 66 -2927.83680256 -2927.60908846 0.00241645 -1.10903745 0.07175615 67 -2927.85379296 -2927.60908846 0.00241645 -1.10903745 0.07175615 68 -2927.87418119 -2927.60908846 0.00241645 -1.10903745 0.07175615 69 -2927.89451588 -2927.60908846 0.00241645 -1.10903745 0.07175615 70 -2927.91602570 -2927.82832077 0.00334657 0.04700770 -0.91589129 71 -2927.93874793 -2927.82832077 0.00334657 0.04700770 -0.91589129 72 -2927.96195498 -2927.82832077 0.00334657 0.04700770 -0.91589129 73 -2927.98521535 -2927.82832077 0.00334657 0.04700770 -0.91589129 74 -2928.01060565 -2927.82832077 0.00334657 0.04700770 -0.91589129 75 -2928.03584561 -2927.82832077 0.00334657 0.04700770 -0.91589129 76 -2928.06090892 -2927.82832077 0.00334657 0.04700770 -0.91589129 77 -2928.08509438 -2927.82832077 0.00334657 0.04700770 -0.91589129 78 -2928.11095399 -2927.82832077 0.00334657 0.04700770 -0.91589129 79 -2928.13711339 -2927.82832077 0.00334657 0.04700770 -0.91589129 80 -2928.16413424 -2928.04905744 0.00575008 -0.05409710 -1.19501222 81 -2928.19005959 -2928.04905744 0.00575008 -0.05409710 -1.19501222 82 -2928.21654649 -2928.04905744 0.00575008 -0.05409710 -1.19501222 83 -2928.24249986 -2928.04905744 0.00575008 -0.05409710 -1.19501222 84 -2928.26861892 -2928.04905744 0.00575008 -0.05409710 -1.19501222 85 -2928.29480718 -2928.04905744 0.00575008 -0.05409710 -1.19501222 86 -2928.32144325 -2928.04905744 0.00575008 -0.05409710 -1.19501222 87 -2928.34727619 -2928.04905744 0.00575008 -0.05409710 -1.19501222 88 -2928.37131285 -2928.04905744 0.00575008 -0.05409710 -1.19501222 89 -2928.39531126 -2928.04905744 0.00575008 -0.05409710 -1.19501222 90 -2928.41739503 -2928.30652706 0.00595440 0.06693205 -1.24851322 91 -2928.43978811 -2928.30652706 0.00595440 0.06693205 -1.24851322 92 -2928.46316822 -2928.30652706 0.00595440 0.06693205 -1.24851322 93 -2928.48654219 -2928.30652706 0.00595440 0.06693205 -1.24851322 94 -2928.51132482 -2928.30652706 0.00595440 0.06693205 -1.24851322 95 -2928.53938009 -2928.30652706 0.00595440 0.06693205 -1.24851322 96 -2928.56852408 -2928.30652706 0.00595440 0.06693205 -1.24851322 97 -2928.59814410 -2928.30652706 0.00595440 0.06693205 -1.24851322 98 -2928.62787940 -2928.30652706 0.00595440 0.06693205 -1.24851322 99 -2928.65853178 -2928.30652706 0.00595440 0.06693205 -1.24851322 100 -2928.68735978 -2928.55806426 0.00711607 -0.13829819 -1.25519738 Loop time of 0.327437 on 4 procs for 100 steps with 864 atoms Performance: 52.774 ns/day, 0.455 hours/ns, 305.402 timesteps/s, 263.868 katom-step/s 91.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27213 | 0.27259 | 0.27312 | 0.1 | 83.25 Neigh | 0.00096945 | 0.0015991 | 0.0022533 | 1.5 | 0.49 Comm | 0.026726 | 0.027088 | 0.027516 | 0.2 | 8.27 Output | 0.0029839 | 0.0048706 | 0.0097487 | 4.0 | 1.49 Modify | 0.012374 | 0.016834 | 0.018623 | 2.0 | 5.14 Other | | 0.004455 | | | 1.36 Nlocal: 216 ave 224 max 204 min Histogram: 1 0 0 0 0 0 0 2 0 1 Nghost: 2147 ave 2159 max 2139 min Histogram: 1 0 0 2 0 0 0 0 0 1 Neighs: 24185.8 ave 26045 max 21309 min Histogram: 1 0 0 0 0 1 0 0 0 2 Total # of neighbors = 96743 Ave neighs/atom = 111.97106 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00