LAMMPS (21 Nov 2023 - Development - patch_21Nov2023-132-g9edf553332) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Test volume definitions for 2d and finite systems variable rcut equal 10.0 variable rskin equal 2.0 variable rcomm equal 20.0 variable len equal 4.0 variable lenz equal 10.0 dimension 2 units metal boundary p p p #lattice sq 1.0 origin 0.5 0.5 0.0 lattice hex 1.0 origin 0.5 0.5 0.0 Lattice spacing in x,y,z = 1 1.7320508 1 atom_style atomic region box block 0 ${len} 0 ${len} -0.5 0.5 region box block 0 4 0 ${len} -0.5 0.5 region box block 0 4 0 4 -0.5 0.5 region atoms block 0 ${len} 0 ${len} 0.0 0.0 region atoms block 0 4 0 ${len} 0.0 0.0 region atoms block 0 4 0 4 0.0 0.0 create_box 1 box Created orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) 1 by 1 by 1 MPI processor grid create_atoms 1 region atoms Created 32 atoms using lattice units in orthogonal box = (0 0 -0.5) to (4 6.9282032 0.5) create_atoms CPU = 0.000 seconds mass 1 1.0 pair_style lj/cut ${rcut} pair_style lj/cut 10 pair_coeff 1 1 0.0 1.0 neighbor ${rskin} nsq neighbor 2 nsq # set the minimum communication cut-off comm_modify cutoff ${rcomm} comm_modify cutoff 20 compute v1 all voronoi/atom neighbors yes compute volvor all reduce sum c_v1[1] variable volsys equal lz*lx*ly variable err equal c_volvor-v_volsys thermo_style custom c_volvor v_volsys vol v_err thermo 1 # # TEST 1: Volume check for 2d bulk system # run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/nsq/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 3.008 | 3.008 | 3.008 Mbytes c_volvor v_volsys Volume v_err 27.712813 27.712813 27.712813 -3.5527137e-15 Loop time of 6.33e-07 on 1 procs for 0 steps with 32 atoms 316.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 6.33e-07 | | |100.00 Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2415 ave 2415 max 2415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8256 ave 8256 max 8256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8256 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 # # TEST 2: Volume check for 2d finite system # add margins in x and y directions # change_box all boundary f f p Changing box ... run 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 7.688 | 7.688 | 7.688 Mbytes c_volvor v_volsys Volume v_err 27.712813 27.712813 27.712813 3.5527137e-14 Loop time of 3.93e-07 on 1 procs for 0 steps with 32 atoms 254.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 3.93e-07 | | |100.00 Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 15.5 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00