LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -66.9652 0) to (66.9611 66.9652 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37644 5.37644 4.04527 Created 1098 atoms create_atoms CPU = 0.000409842 secs 1098 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37644 5.37644 4.04527 Created 1098 atoms create_atoms CPU = 0.000306129 secs 1098 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 29 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2168 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 10.36 | 10.36 | 10.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7358.9389 0 -7358.9389 -1190.2209 209 0 -7375.2124 0 -7375.2124 -4475.9859 Loop time of 3.89939 on 1 procs for 209 steps with 2168 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 = -7358.9389464 -7375.21237211 -7375.21237211 Force two-norm initial, final = 19.359 4.54335e-05 Force max component initial, final = 4.25481 9.45981e-06 Final line search alpha, max atom move = 1 9.45981e-06 Iterations, force evaluations = 209 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8306 | 3.8306 | 3.8306 | 0.0 | 98.24 Neigh | 0.01165 | 0.01165 | 0.01165 | 0.0 | 0.30 Comm | 0.038218 | 0.038218 | 0.038218 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0189 | | | 0.48 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16834 ave 16834 max 16834 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: 459856 ave 459856 max 459856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 459856 Ave neighs/atom = 212.111 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 : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209 0 -7375.2124 0 -7375.2124 -4475.9859 36278.514 1209 0 -7375.4628 0 -7375.4628 -615.0163 36100.157 Loop time of 20.7391 on 1 procs for 1000 steps with 2168 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7375.21237211 -7375.46283127 -7375.46283131 Force two-norm initial, final = 139.177 0.0303323 Force max component initial, final = 106.876 0.0228121 Final line search alpha, max atom move = 0.069168 0.00157787 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.991 | 19.991 | 19.991 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17608 | 0.17608 | 0.17608 | 0.0 | 0.85 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5718 | | | 2.76 Nlocal: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16876 ave 16876 max 16876 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: 455804 ave 455804 max 455804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455804 Ave neighs/atom = 210.242 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 15 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 9.876 | 9.876 | 9.876 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7375.4628 0 -7375.4628 -615.0163 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16876 ave 16876 max 16876 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: 468752 ave 468752 max 468752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468752 Ave neighs/atom = 216.214 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.876 | 9.876 | 9.876 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 -7375.4628 -7375.4628 66.849085 133.93037 4.0321302 -615.0163 -615.0163 0.15788203 -1846.2159 1.0091441 2.4979989 1171.3591 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2168 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: 2168 ave 2168 max 2168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16876 ave 16876 max 16876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 234376 ave 234376 max 234376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468752 ave 468752 max 468752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468752 Ave neighs/atom = 216.214 Neighbor list builds = 0 Dangerous builds = 0 2168 -7375.46283130671 eV 2.49799894935378 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:24