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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -35.3435 0) to (12.4948 35.3435 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.60334 3.72006 4.05384 Created 154 atoms create_atoms CPU = 0.000192165 secs 154 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.60334 3.72006 4.05384 Created 154 atoms create_atoms CPU = 7.60555e-05 secs 154 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 = 5 25 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 8 atoms, new total = 300 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 = 5 25 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) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1278.6008 0 -1278.6008 2836.1061 35 0 -1285.8433 0 -1285.8433 -11633.993 Loop time of 0.0239379 on 1 procs for 35 steps with 300 atoms 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1278.60083969 -1285.84237519 -1285.84333999 Force two-norm initial, final = 15.2771 0.0931876 Force max component initial, final = 4.7298 0.0130011 Final line search alpha, max atom move = 1 0.0130011 Iterations, force evaluations = 35 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02245 | 0.02245 | 0.02245 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 3.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005374 | | | 2.24 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2388 ave 2388 max 2388 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: 17308 ave 17308 max 17308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17308 Ave neighs/atom = 57.6933 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -1285.8433 0 -1285.8433 -11633.993 3580.4254 39 0 -1285.9242 0 -1285.9242 -872.96561 3558.9585 Loop time of 0.00260115 on 1 procs for 4 steps with 300 atoms 384.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1285.84333999 -1285.92324562 -1285.92418366 Force two-norm initial, final = 37.7213 0.594283 Force max component initial, final = 28.9157 0.520358 Final line search alpha, max atom move = 0.000276702 0.000143984 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0022337 | 0.0022337 | 0.0022337 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 3.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002801 | | | 10.77 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2360 ave 2360 max 2360 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: 17592 ave 17592 max 17592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17592 Ave neighs/atom = 58.64 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 = 5 25 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) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1285.9242 0 -1285.9242 -872.96561 Loop time of 9.53674e-07 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2372 ave 2372 max 2372 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: 18440 ave 18440 max 18440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18440 Ave neighs/atom = 61.4667 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) = 4.56 | 4.56 | 4.56 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 -1285.9242 -1285.9242 12.462523 70.686903 4.0399686 -872.96561 -872.96561 233.65046 -2739.2127 -113.33456 2.3249103 218.08548 Loop time of 9.53674e-07 on 1 procs for 0 steps with 300 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2372 ave 2372 max 2372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9220 ave 9220 max 9220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18440 ave 18440 max 18440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18440 Ave neighs/atom = 61.4667 Neighbor list builds = 0 Dangerous builds = 0 300 -1285.92418366443 eV 2.32491033409931 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00