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 = 3.68004 3.68004 3.68004 Created orthogonal box = (0 -41.1478 0) to (8.22883 41.1478 3.68004) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9373 4.9373 3.68004 Created 102 atoms create_atoms CPU = 0.000173092 secs 102 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9373 4.9373 3.68004 Created 102 atoms create_atoms CPU = 5.57899e-05 secs 102 atoms in group lower Displacing atoms ... 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 3 29 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 200 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 3 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -837.23644 0 -837.23644 20468.336 42 0 -847.52406 0 -847.52406 875.91782 Loop time of 0.0158329 on 1 procs for 42 steps with 200 atoms 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -837.236440758 -847.523267296 -847.524063379 Force two-norm initial, final = 20.409 0.0916197 Force max component initial, final = 6.94056 0.0162821 Final line search alpha, max atom move = 1 0.0162821 Iterations, force evaluations = 42 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014769 | 0.014769 | 0.014769 | 0.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 4.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003192 | | | 2.02 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1972 ave 1972 max 1972 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: 10904 ave 10904 max 10904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10904 Ave neighs/atom = 54.52 Neighbor list builds = 0 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 : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -847.52406 0 -847.52406 875.91782 2492.1153 47 0 -847.54971 0 -847.54971 -3882.4147 2500.0145 Loop time of 0.00156403 on 1 procs for 5 steps with 200 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -847.524063379 -847.548995369 -847.549707252 Force two-norm initial, final = 12.1387 0.247444 Force max component initial, final = 11.7466 0.143733 Final line search alpha, max atom move = 0.000873026 0.000125483 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.1512e-05 | 6.1512e-05 | 6.1512e-05 | 0.0 | 3.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001624 | | | 10.38 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1896 ave 1896 max 1896 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: 11056 ave 11056 max 11056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11056 Ave neighs/atom = 55.28 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 3 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.536 | 4.536 | 4.536 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -847.54971 0 -847.54971 -3882.4147 Loop time of 9.53674e-07 on 1 procs for 0 steps with 200 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: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1908 ave 1908 max 1908 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: 11024 ave 11024 max 11024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11024 Ave neighs/atom = 55.12 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) = 4.536 | 4.536 | 4.536 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 -847.54971 -847.54971 8.2158793 82.295661 3.6975285 -3882.4147 -3882.4147 -91.96895 -11472.128 -83.147584 2.3428984 108.23661 Loop time of 1.19209e-06 on 1 procs for 0 steps with 200 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: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1908 ave 1908 max 1908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5512 ave 5512 max 5512 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11024 ave 11024 max 11024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11024 Ave neighs/atom = 55.12 Neighbor list builds = 0 Dangerous builds = 0 200 -847.549707251779 eV 2.34289843608137 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00