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 = 3.61493 3.61493 3.61493 Created orthogonal box = (0 -42.1605 0) to (14.9047 42.1605 5.11228) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13724 6.19955 5.11228 Created 274 atoms create_atoms CPU = 0.000220776 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13724 6.19955 5.11228 Created 274 atoms create_atoms CPU = 0.000142097 secs 274 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 23 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1888.7621 0 -1888.7621 9871.4156 55 0 -1905.9025 0 -1905.9025 -5366.949 Loop time of 0.168348 on 1 procs for 55 steps with 540 atoms 101.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1888.76214552 -1905.90079282 -1905.90248303 Force two-norm initial, final = 34.9924 0.139312 Force max component initial, final = 13.9892 0.0314361 Final line search alpha, max atom move = 1 0.0314361 Iterations, force evaluations = 55 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16256 | 0.16256 | 0.16256 | 0.0 | 96.56 Neigh | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 1.10 Comm | 0.0025051 | 0.0025051 | 0.0025051 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001433 | | | 0.85 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4289 ave 4289 max 4289 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: 76668 ave 76668 max 76668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76668 Ave neighs/atom = 141.978 Neighbor list builds = 1 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -1905.9025 0 -1905.9025 -5366.949 6425.0136 57 0 -1905.9185 0 -1905.9185 -2321.4211 6410.8292 Loop time of 0.0080471 on 1 procs for 2 steps with 540 atoms 124.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1905.90248303 -1905.91817202 -1905.91845999 Force two-norm initial, final = 20.4186 0.222682 Force max component initial, final = 15.068 0.135912 Final line search alpha, max atom move = 0.000463038 6.29325e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0076253 | 0.0076253 | 0.0076253 | 0.0 | 94.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003221 | | | 4.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4226 ave 4226 max 4226 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: 76416 ave 76416 max 76416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76416 Ave neighs/atom = 141.511 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1905.9185 0 -1905.9185 -2321.4211 Loop time of 1.19209e-06 on 1 procs for 0 steps with 540 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 | | 1.192e-06 | | |100.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4233 ave 4233 max 4233 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: 76480 ave 76480 max 76480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76480 Ave neighs/atom = 141.63 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) = 4.664 | 4.664 | 4.664 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 -1905.9185 -1905.9185 14.887339 84.321047 5.1069446 -2321.4211 -2321.4211 -25.661142 -6972.5334 33.931331 2.4071802 291.40335 Loop time of 2.14577e-06 on 1 procs for 0 steps with 540 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 | | 2.146e-06 | | |100.00 Nlocal: 540 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4233 ave 4233 max 4233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38240 ave 38240 max 38240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76480 ave 76480 max 76480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76480 Ave neighs/atom = 141.63 Neighbor list builds = 0 Dangerous builds = 0 540 -1905.92115999396 eV 2.40718016187045 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00