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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -56.597 0) to (56.593 56.597 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.30911 4.30911 4.03208 Created 789 atoms create_atoms CPU = 0.000211954 secs 789 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.30911 4.30911 4.03208 Created 789 atoms create_atoms CPU = 0.000105858 secs 789 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 15 30 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 1551 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 15 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.512 | 5.512 | 5.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5184.0295 0 -5184.0295 -858.81275 202 0 -5199.0816 0 -5199.0816 -9513.8836 Loop time of 1.37891 on 1 procs for 202 steps with 1551 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5184.02945883 -5199.08157199 -5199.08157199 Force two-norm initial, final = 11.9965 2.57866e-06 Force max component initial, final = 2.91513 5.04403e-07 Final line search alpha, max atom move = 1 5.04403e-07 Iterations, force evaluations = 202 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3464 | 1.3464 | 1.3464 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020099 | 0.020099 | 0.020099 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01236 | | | 0.90 Nlocal: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9549 ave 9549 max 9549 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: 202432 ave 202432 max 202432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202432 Ave neighs/atom = 130.517 Neighbor list builds = 0 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 : 202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.512 | 5.512 | 5.512 Mbytes Step Temp E_pair E_mol TotEng Press Volume 202 0 -5199.0816 0 -5199.0816 -9513.8836 25829.455 1202 0 -5199.4903 0 -5199.4903 -3677.2786 25634.513 Loop time of 6.88535 on 1 procs for 1000 steps with 1551 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5199.08157199 -5199.49025566 -5199.49025566 Force two-norm initial, final = 150.834 0.00144407 Force max component initial, final = 112.735 0.00124218 Final line search alpha, max atom move = 0.967557 0.00120188 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4593 | 6.4593 | 6.4593 | 0.0 | 93.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094378 | 0.094378 | 0.094378 | 0.0 | 1.37 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3317 | | | 4.82 Nlocal: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 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: 158710 ave 158710 max 158710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158710 Ave neighs/atom = 102.328 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 15 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 5.268 | 5.268 | 5.268 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5199.4903 0 -5199.4903 -3677.2786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1551 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: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9437 ave 9437 max 9437 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: 172910 ave 172910 max 172910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172910 Ave neighs/atom = 111.483 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) = 5.268 | 5.268 | 5.268 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 -5199.4903 -5199.4903 56.33139 113.194 4.0202328 -3677.2786 -3677.2786 0.0022450795 -11031.916 0.077408992 2.6350826 312.11335 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1551 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: 1551 ave 1551 max 1551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9437 ave 9437 max 9437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86455 ave 86455 max 86455 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172910 ave 172910 max 172910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172910 Ave neighs/atom = 111.483 Neighbor list builds = 0 Dangerous builds = 0 1551 -5199.49025566036 eV 2.63508263238224 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08