LAMMPS (24 Jan 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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -37.3663 0) to (21.5718 37.3663 4.9929) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.62252 4.44803 4.9929 Created 340 atoms create_atoms CPU = 0.000551939 secs 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.62252 4.44803 4.9929 Created 340 atoms create_atoms CPU = 0.000398159 secs 340 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 18 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 676 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.951 | 4.951 | 4.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2407.1046 0 -2407.1046 73644.777 331 0 -2619.1182 0 -2619.1182 22540.352 Loop time of 3.15929 on 1 procs for 331 steps with 676 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 = -2407.10460578 -2619.11591578 -2619.11818238 Force two-norm initial, final = 235.499 0.221914 Force max component initial, final = 35.4703 0.020208 Final line search alpha, max atom move = 1 0.020208 Iterations, force evaluations = 331 645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0768 | 3.0768 | 3.0768 | 0.0 | 97.39 Neigh | 0.034212 | 0.034212 | 0.034212 | 0.0 | 1.08 Comm | 0.032348 | 0.032348 | 0.032348 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01593 | | | 0.50 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5987 ave 5987 max 5987 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: 153434 ave 153434 max 153434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153434 Ave neighs/atom = 226.973 Neighbor list builds = 6 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step Temp E_pair E_mol TotEng Press Volume 331 0 -2619.1182 0 -2619.1182 22540.352 8049.1245 355 0 -2622.702 0 -2622.702 -9284.0618 8220.835 Loop time of 0.116064 on 1 procs for 24 steps with 676 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 = -2619.11818238 -2622.70020512 -2622.70195762 Force two-norm initial, final = 329.274 1.2056 Force max component initial, final = 319.066 0.219229 Final line search alpha, max atom move = 0.000164081 3.59713e-05 Iterations, force evaluations = 24 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11087 | 0.11087 | 0.11087 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003963 | | | 3.41 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6074 ave 6074 max 6074 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: 152996 ave 152996 max 152996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152996 Ave neighs/atom = 226.325 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.089 | 5.089 | 5.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2622.702 0 -2622.702 -9284.0618 Loop time of 1.90735e-06 on 1 procs for 0 steps with 676 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 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: 149326 ave 149326 max 149326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149326 Ave neighs/atom = 220.896 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) = 5.089 | 5.089 | 5.089 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 -2622.702 -2622.702 21.578771 74.732601 5.097757 -9284.0618 -9284.0618 -42.739919 -27791.882 -17.563188 2.3734581 2985.2504 Loop time of 1.90735e-06 on 1 procs for 0 steps with 676 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74663 ave 74663 max 74663 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149326 ave 149326 max 149326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149326 Ave neighs/atom = 220.896 Neighbor list builds = 0 Dangerous builds = 0 676 -2622.70195762437 eV 2.37345807146051 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03