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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -53.4304 0) to (37.7781 53.4304 5.76111) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.02849 6.8336 5.76111 Created 691 atoms create_atoms CPU = 0.000572205 secs 691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.02849 6.8336 5.76111 Created 691 atoms create_atoms CPU = 0.000485897 secs 691 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 24 2 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1360 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4136.1424 0 -4136.1424 2571.4029 68 0 -4163.8878 0 -4163.8878 -3712.807 Loop time of 0.980864 on 1 procs for 68 steps with 1360 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4136.14241682 -4163.88416409 -4163.88780164 Force two-norm initial, final = 26.187 0.132357 Force max component initial, final = 6.27996 0.0101971 Final line search alpha, max atom move = 1 0.0101971 Iterations, force evaluations = 68 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95715 | 0.95715 | 0.95715 | 0.0 | 97.58 Neigh | 0.012994 | 0.012994 | 0.012994 | 0.0 | 1.32 Comm | 0.0065329 | 0.0065329 | 0.0065329 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004186 | | | 0.43 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 269792 ave 269792 max 269792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269792 Ave neighs/atom = 198.376 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -4163.8878 0 -4163.8878 -3712.807 23257.578 72 0 -4163.9786 0 -4163.9786 -1524.3397 23153.617 Loop time of 0.0634139 on 1 procs for 4 steps with 1360 atoms 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4163.88780164 -4163.97802702 -4163.97862126 Force two-norm initial, final = 54.135 0.14215 Force max component initial, final = 44.4749 0.0171196 Final line search alpha, max atom move = 0.000387786 6.63875e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061973 | 0.061973 | 0.061973 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001104 | | | 1.74 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 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: 269800 ave 269800 max 269800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269800 Ave neighs/atom = 198.382 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 5.638 | 5.638 | 5.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4163.9786 0 -4163.9786 -1524.3397 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 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: 269928 ave 269928 max 269928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269928 Ave neighs/atom = 198.476 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.638 | 5.638 | 5.638 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 -4163.9786 -4163.9786 37.660455 106.86077 5.7532729 -1524.3397 -1524.3397 0.8847726 -4572.7208 -1.1830263 2.754806 1280.0693 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134964 ave 134964 max 134964 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269928 ave 269928 max 269928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269928 Ave neighs/atom = 198.476 Neighbor list builds = 0 Dangerous builds = 0 1360 -4358.58838420275 eV 2.75480597017675 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01