LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0.0000000 -30.709038 0.0000000) to (15.353093 30.709038 2.8509979) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7059191 3.7059191 2.8509979 Created 117 atoms create_atoms CPU = 0.000 seconds 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7059191 3.7059191 2.8509979 Created 117 atoms create_atoms CPU = 0.000 seconds 117 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 19 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 228 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.408 | 4.408 | 4.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -941.72938 0 -941.72938 39365.173 42 0 -967.81704 0 -967.81704 -16259.563 Loop time of 0.267047 on 1 procs for 42 steps with 228 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -941.729376472547 -967.816212434828 -967.817044351889 Force two-norm initial, final = 102.90167 0.10880280 Force max component initial, final = 53.071724 0.038118994 Final line search alpha, max atom move = 1.0000000 0.038118994 Iterations, force evaluations = 42 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26441 | 0.26441 | 0.26441 | 0.0 | 99.01 Neigh | 0.0008039 | 0.0008039 | 0.0008039 | 0.0 | 0.30 Comm | 0.0012187 | 0.0012187 | 0.0012187 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006144 | | | 0.23 Nlocal: 228.000 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2558.00 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24506.0 ave 24506 max 24506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24506 Ave neighs/atom = 107.48246 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) 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) = 4.408 | 4.408 | 4.408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -967.81704 0 -967.81704 -16259.563 2688.3697 53 0 -968.00195 0 -968.00195 68.05573 2661.6659 Loop time of 0.0486591 on 1 procs for 11 steps with 228 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -967.817044351889 -968.001725674535 -968.001947487432 Force two-norm initial, final = 42.564097 0.46415324 Force max component initial, final = 35.971017 0.30177543 Final line search alpha, max atom move = 0.0015819059 0.00047738033 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047836 | 0.047836 | 0.047836 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000201 | 0.000201 | 0.000201 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006225 | | | 1.28 Nlocal: 228.000 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2558.00 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24554.0 ave 24554 max 24554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24554 Ave neighs/atom = 107.69298 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.546 | 4.546 | 4.546 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -968.00195 0 -968.00195 68.05573 Loop time of 2.10002e-06 on 1 procs for 0 steps with 228 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 228.000 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2568.00 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24608.0 ave 24608 max 24608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24608 Ave neighs/atom = 107.92982 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) = 4.546 | 4.546 | 4.546 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 -968.00195 -968.00195 15.359117 61.418075 2.8215717 68.05573 68.05573 -181.72348 553.27619 -167.38552 2.305879 212.81433 Loop time of 2.10002e-06 on 1 procs for 0 steps with 228 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 228.000 ave 228 max 228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2568.00 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12304.0 ave 12304 max 12304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24608.0 ave 24608 max 24608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24608 Ave neighs/atom = 107.92982 Neighbor list builds = 0 Dangerous builds = 0 228 -968.001947487432 eV 2.30587904981945 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00