LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -40.3339 0) to (20.1649 40.3339 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64618 5.64618 4.03299 Created 201 atoms create_atoms CPU = 0.000162125 secs 201 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64618 5.64618 4.03299 Created 201 atoms create_atoms CPU = 5.10216e-05 secs 201 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 3 12 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 392 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 3 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.348 | 5.348 | 5.348 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1116.9497 0 -1116.9497 2179.8372 276 0 -1138.3258 0 -1138.3258 -11792.014 Loop time of 2.79332 on 1 procs for 276 steps with 392 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1116.9497267 -1138.32579227 -1138.32579227 Force two-norm initial, final = 18.8267 7.17357e-06 Force max component initial, final = 5.77408 6.55529e-07 Final line search alpha, max atom move = 1 6.55529e-07 Iterations, force evaluations = 276 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7564 | 2.7564 | 2.7564 | 0.0 | 98.68 Neigh | 0.0087399 | 0.0087399 | 0.0087399 | 0.0 | 0.31 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005512 | | | 0.20 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9536 ave 9536 max 9536 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: 255326 ave 255326 max 255326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255326 Ave neighs/atom = 651.342 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.348 | 5.348 | 5.348 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276 0 -1138.3258 0 -1138.3258 -11792.014 6560.3103 1276 0 -1138.4828 0 -1138.4828 -4964.9358 6498.2828 Loop time of 10.8868 on 1 procs for 1000 steps with 392 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1138.32579227 -1138.48282042 -1138.48282042 Force two-norm initial, final = 41.5019 0.00201009 Force max component initial, final = 32.7013 0.00165229 Final line search alpha, max atom move = 0.670638 0.00110809 Iterations, force evaluations = 1000 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.6 | 10.6 | 10.6 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08293 | 0.08293 | 0.08293 | 0.0 | 0.76 Output | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2035 | | | 1.87 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9528 ave 9528 max 9528 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: 255248 ave 255248 max 255248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255248 Ave neighs/atom = 651.143 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 3 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1138.4828 0 -1138.4828 -4964.9358 Loop time of 9.53674e-07 on 1 procs for 0 steps with 392 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9528 ave 9528 max 9528 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: 256496 ave 256496 max 256496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256496 Ave neighs/atom = 654.327 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.486 | 5.486 | 5.486 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -1138.4828 -1138.4828 20.170741 80.667836 3.9937085 -4964.9358 -4964.9358 0.40749527 -14895.348 0.13341522 2.5582532 195.47199 Loop time of 1.19209e-06 on 1 procs for 0 steps with 392 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9528 ave 9528 max 9528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128248 ave 128248 max 128248 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256496 ave 256496 max 256496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256496 Ave neighs/atom = 654.327 Neighbor list builds = 0 Dangerous builds = 0 392 -1138.4828204222 eV 2.55825321631953 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13