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 = 2.85531 2.85531 2.85531 Created orthogonal box = (0 -30.7555 0) to (15.3763 30.7555 2.85531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.71153 3.71153 2.85531 Created 117 atoms create_atoms CPU = 0.000131845 secs 117 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.71153 3.71153 2.85531 Created 117 atoms create_atoms CPU = 3.00407e-05 secs 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 17 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 230 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -908.28155 0 -908.28155 11481.653 22 0 -916.51362 0 -916.51362 -1216.7135 Loop time of 0.036679 on 1 procs for 22 steps with 230 atoms 109.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -908.281547835 -916.512852779 -916.51362174 Force two-norm initial, final = 22.9075 0.0789296 Force max component initial, final = 8.34139 0.010838 Final line search alpha, max atom move = 1 0.010838 Iterations, force evaluations = 22 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035369 | 0.035369 | 0.035369 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000911 | 0.000911 | 0.000911 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003991 | | | 1.09 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 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: 31136 ave 31136 max 31136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31136 Ave neighs/atom = 135.374 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -916.51362 0 -916.51362 -1216.7135 2700.5945 24 0 -916.51671 0 -916.51671 858.47564 2697.3426 Loop time of 0.00483203 on 1 procs for 2 steps with 230 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 = -916.51362174 -916.516238441 -916.516709972 Force two-norm initial, final = 5.64064 0.0803933 Force max component initial, final = 4.96763 0.0134285 Final line search alpha, max atom move = 0.000948046 1.27308e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0044527 | 0.0044527 | 0.0044527 | 0.0 | 92.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002816 | | | 5.83 Nlocal: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 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: 31224 ave 31224 max 31224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31224 Ave neighs/atom = 135.757 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -916.51671 0 -916.51671 858.47564 Loop time of 9.53674e-07 on 1 procs for 0 steps with 230 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: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 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: 31224 ave 31224 max 31224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31224 Ave neighs/atom = 135.757 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) = 4.557 | 4.557 | 4.557 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 -916.51671 -916.51671 15.377598 61.51103 2.8516394 858.47564 858.47564 -5.0077302 2581.2014 -0.76675038 2.2951406 207.66758 Loop time of 9.53674e-07 on 1 procs for 0 steps with 230 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: 230 ave 230 max 230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31224 ave 31224 max 31224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31224 Ave neighs/atom = 135.757 Neighbor list builds = 0 Dangerous builds = 0 230 -916.516709971728 eV 2.29514063957033 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00