LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-199-g49f20229ad-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Demonstrate UF3 W potential # # ============= Initialize simulation variable nsteps index 100 variable nrep equal 4 variable a equal 3.3005 units metal # generate the box and atom positions using a BCC lattice variable nx equal ${nrep} variable nx equal 4 variable ny equal ${nrep} variable ny equal 4 variable nz equal ${nrep} variable nz equal 4 boundary p p p lattice bcc $a lattice bcc 3.3005 Lattice spacing in x,y,z = 3.3005 3.3005 3.3005 region box block 0 ${nx} 0 ${ny} 0 ${nz} region box block 0 4 0 ${ny} 0 ${nz} region box block 0 4 0 4 0 ${nz} region box block 0 4 0 4 0 4 create_box 1 box Created orthogonal box = (0 0 0) to (13.202 13.202 13.202) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms using lattice units in orthogonal box = (0 0 0) to (13.202 13.202 13.202) create_atoms CPU = 0.000 seconds mass 1 92.906 # # ============= set pair style pair_style uf3 3 pair_coeff * * Nb.uf3 Nb Reading potential file Nb.uf3 with DATE: 2024-04-02 # # ============= Setup output thermo 10 thermo_modify norm yes # # ============= Set up NVE run timestep 0.5e-3 neighbor 1.0 bin neigh_modify once no every 1 delay 0 check yes # # ============= Run MD velocity all create 300.0 2367804 loop geom fix 1 all nve run ${nsteps} 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair uf3, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -4.4256832 0 -4.3872081 90756.437 10 294.36659 -4.4249607 0 -4.3872081 91006.427 20 277.9021 -4.422849 0 -4.387208 91716.126 30 251.88303 -4.4195119 0 -4.3872078 92789.12 40 218.42803 -4.4152211 0 -4.3872076 94118.45 50 180.40641 -4.4103445 0 -4.3872073 95579.009 60 141.2326 -4.4053202 0 -4.3872071 97031.816 70 104.54429 -4.4006146 0 -4.3872068 98332.882 80 73.787889 -4.3966699 0 -4.3872066 99351.332 90 51.759956 -4.3938446 0 -4.3872064 99992.934 100 40.209821 -4.3923633 0 -4.3872064 100211.98 Loop time of 0.385575 on 1 procs for 100 steps with 128 atoms Performance: 11.204 ns/day, 2.142 hours/ns, 259.353 timesteps/s, 33.197 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38403 | 0.38403 | 0.38403 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00090609 | 0.00090609 | 0.00090609 | 0.0 | 0.23 Output | 0.00017626 | 0.00017626 | 0.00017626 | 0.0 | 0.05 Modify | 0.00018204 | 0.00018204 | 0.00018204 | 0.0 | 0.05 Other | | 0.0002795 | | | 0.07 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1601 ave 1601 max 1601 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: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00