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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -55.7262 0) to (27.8613 55.7262 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80367 4.80367 3.65836 Created 466 atoms create_atoms CPU = 0.000253201 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80367 4.80367 3.65836 Created 466 atoms create_atoms CPU = 0.000141144 secs 466 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 = 8 30 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 926 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 = 8 30 1 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) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3659.0938 0 -3659.0938 11636.097 158 0 -3699.6601 0 -3699.6601 -2054.8347 Loop time of 0.857232 on 1 procs for 158 steps with 926 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3659.09381962 -3699.65648283 -3699.66006771 Force two-norm initial, final = 30.3842 0.19453 Force max component initial, final = 6.55877 0.0335516 Final line search alpha, max atom move = 1 0.0335516 Iterations, force evaluations = 158 303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83013 | 0.83013 | 0.83013 | 0.0 | 96.84 Neigh | 0.0069518 | 0.0069518 | 0.0069518 | 0.0 | 0.81 Comm | 0.013686 | 0.013686 | 0.013686 | 0.0 | 1.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006466 | | | 0.75 Nlocal: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8047 ave 8047 max 8047 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: 134948 ave 134948 max 134948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134948 Ave neighs/atom = 145.732 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 : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158 0 -3699.6601 0 -3699.6601 -2054.8347 11359.979 197 0 -3707.1247 0 -3707.1247 -9635.6715 11416.857 Loop time of 0.121179 on 1 procs for 39 steps with 926 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3699.66006771 -3707.1220315 -3707.12471604 Force two-norm initial, final = 298.01 4.04469 Force max component initial, final = 268.036 1.97654 Final line search alpha, max atom move = 0.000440116 0.000869907 Iterations, force evaluations = 39 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11416 | 0.11416 | 0.11416 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001704 | 0.001704 | 0.001704 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005319 | | | 4.39 Nlocal: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8052 ave 8052 max 8052 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: 135356 ave 135356 max 135356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135356 Ave neighs/atom = 146.173 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 = 8 30 1 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) = 5.157 | 5.157 | 5.157 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3707.1247 0 -3707.1247 -9635.6715 Loop time of 9.53674e-07 on 1 procs for 0 steps with 926 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: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 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: 138444 ave 138444 max 138444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138444 Ave neighs/atom = 149.508 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) = 5.157 | 5.157 | 5.157 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 -3707.1247 -3707.1247 26.984076 111.45242 3.7962035 -9635.6715 -9635.6715 258.10612 -28877.294 -287.8269 2.2564745 593.08518 Loop time of 2.14577e-06 on 1 procs for 0 steps with 926 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: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69222 ave 69222 max 69222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138444 ave 138444 max 138444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138444 Ave neighs/atom = 149.508 Neighbor list builds = 0 Dangerous builds = 0 926 -3707.12471603985 eV 2.2564744835131 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01