LAMMPS (3 Nov 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Ti omega phase (hexagonal) units metal boundary p p p atom_style atomic lattice custom 2.727192 a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 0.982 basis 0 0 0 Lattice spacing in x,y,z = 2.727192 4.7236329 2.6781025 region box block 0 1 0 1 0 1 create_box 1 box Created orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 2 atoms using lattice units in orthogonal box = (0 0 0) to (2.727192 4.7236329 2.6781025) create_atoms CPU = 0.000 seconds pair_style meam/sw/spline pair_coeff * * Ti.meam.sw.spline Ti Reading meam/sw/spline potential file Ti.meam.sw.spline with DATE: 2012-02-01 mass * 47.90 variable cohesive_energy equal pe/atoms run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 1 2 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/sw/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/sw/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none WARNING: Proc sub-domain size < neighbor skin, could lead to lost atoms (src/domain.cpp:966) Per MPI rank memory allocation (min/avg/max) = 3.773 | 3.773 | 3.773 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8.8695224 0 -8.8695224 262.05359 Loop time of 8.48775e-06 on 4 procs for 0 steps with 2 atoms 82.5% 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 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.488e-06 | | |100.00 Nlocal: 0.5 ave 1 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 287.5 ave 288 max 287 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 23.5 ave 47 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 47 ave 94 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 188 Ave neighs/atom = 94 Neighbor list builds = 0 Dangerous builds = 0 print "====================================================" ==================================================== print "Calculated cohesive energy: ${cohesive_energy} eV/atom" Calculated cohesive energy: -4.43476118506641 eV/atom print "Reference cohesive energy: -4.435 eV/atom" Reference cohesive energy: -4.435 eV/atom print "====================================================" ==================================================== #dump 1 all custom 1 hexagonal.dump id type x y z fx fy fz #run 0 Total wall time: 0:00:00