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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -34.7394 0) to (17.3683 34.7394 2.85532) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.28589 3.28589 2.85532 Created 149 atoms create_atoms CPU = 0.000200987 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.28589 3.28589 2.85532 Created 149 atoms create_atoms CPU = 4.41074e-05 secs 149 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 20 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 = 294 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 20 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) = 4.438 | 4.438 | 4.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1175.0731 0 -1175.0731 34854.879 68 0 -1205.9948 0 -1205.9948 -4005.3281 Loop time of 0.125366 on 1 procs for 68 steps with 294 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1175.07312982 -1205.99393573 -1205.99483992 Force two-norm initial, final = 97.5703 0.0880633 Force max component initial, final = 31.241 0.0110176 Final line search alpha, max atom move = 1 0.0110176 Iterations, force evaluations = 68 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11929 | 0.11929 | 0.11929 | 0.0 | 95.16 Neigh | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 1.69 Comm | 0.0028293 | 0.0028293 | 0.0028293 | 0.0 | 2.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00112 | | | 0.89 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961 ave 3961 max 3961 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: 40008 ave 40008 max 40008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40008 Ave neighs/atom = 136.082 Neighbor list builds = 2 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -1205.9948 0 -1205.9948 -4005.3281 3445.5924 72 0 -1206.0129 0 -1206.0129 285.95174 3436.991 Loop time of 0.00767088 on 1 procs for 4 steps with 294 atoms 130.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1205.99483992 -1206.01288691 -1206.01293825 Force two-norm initial, final = 15.3393 0.107636 Force max component initial, final = 13.7126 0.0159908 Final line search alpha, max atom move = 0.00105575 1.68824e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0070939 | 0.0070939 | 0.0070939 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000144 | 0.000144 | 0.000144 | 0.0 | 1.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000433 | | | 5.64 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961 ave 3961 max 3961 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: 39990 ave 39990 max 39990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39990 Ave neighs/atom = 136.02 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 20 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) = 4.578 | 4.578 | 4.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1206.0129 0 -1206.0129 285.95174 Loop time of 9.53674e-07 on 1 procs for 0 steps with 294 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: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961 ave 3961 max 3961 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: 40030 ave 40030 max 40030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40030 Ave neighs/atom = 136.156 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) = 4.578 | 4.578 | 4.578 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 -1206.0129 -1206.0129 17.319793 69.478758 2.8561673 285.95174 285.95174 5.848279 847.84191 4.1650354 2.3202924 116.62749 Loop time of 1.90735e-06 on 1 procs for 0 steps with 294 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 | | 1.907e-06 | | |100.00 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3961 ave 3961 max 3961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40030 ave 40030 max 40030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40030 Ave neighs/atom = 136.156 Neighbor list builds = 0 Dangerous builds = 0 294 -1206.01293824502 eV 2.32029238863409 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00