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 = 4.047 4.047 4.047 Created orthogonal box = (0 -50.7128 0) to (50.7088 50.7128 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.49076 5.49076 4.047 Created 630 atoms create_atoms CPU = 0.000308037 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.49076 5.49076 4.047 Created 630 atoms create_atoms CPU = 0.000183105 secs 630 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 29 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 22 atoms, new total = 1238 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 29 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.96 | 12.96 | 12.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4119.1805 0 -4119.1805 1595.9437 285 0 -4145.3601 0 -4145.3601 -5944.3895 Loop time of 11.1058 on 1 procs for 285 steps with 1238 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 = -4119.1805479 -4145.3600723 -4145.3600723 Force two-norm initial, final = 26.0815 9.17849e-06 Force max component initial, final = 5.40865 1.74301e-06 Final line search alpha, max atom move = 1 1.74301e-06 Iterations, force evaluations = 285 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.064 | 11.064 | 11.064 | 0.0 | 99.63 Neigh | 0.0025229 | 0.0025229 | 0.0025229 | 0.0 | 0.02 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01609 | | | 0.14 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6881 ave 6881 max 6881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52616 ave 52616 max 52616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105232 ave 105232 max 105232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105232 Ave neighs/atom = 85.0016 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 : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.97 | 12.97 | 12.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285 0 -4145.3601 0 -4145.3601 -5944.3895 20814.394 1285 0 -4145.5981 0 -4145.5981 -1034.0838 20680.313 Loop time of 40.7127 on 1 procs for 1000 steps with 1238 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 = -4145.3600723 -4145.59814248 -4145.59814261 Force two-norm initial, final = 101.839 0.0335948 Force max component initial, final = 78.3311 0.0211939 Final line search alpha, max atom move = 0.0615715 0.00130494 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.335 | 40.335 | 40.335 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082918 | 0.082918 | 0.082918 | 0.0 | 0.20 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2951 | | | 0.72 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7722 ave 7722 max 7722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52704 ave 52704 max 52704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105408 ave 105408 max 105408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105408 Ave neighs/atom = 85.1438 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 15 29 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.85 | 11.85 | 11.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4145.5981 0 -4145.5981 -1034.0838 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7781 ave 7781 max 7781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52764 ave 52764 max 52764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105528 ave 105528 max 105528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105528 Ave neighs/atom = 85.2407 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) = 11.85 | 11.85 | 11.85 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 -4145.5981 -4145.5981 50.587395 101.42561 4.0305765 -1034.0838 -1034.0838 0.69323773 -3104.5801 1.6353006 2.4384795 983.52433 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7781 ave 7781 max 7781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52764 ave 52764 max 52764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105528 ave 105528 max 105528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105528 Ave neighs/atom = 85.2407 Neighbor list builds = 0 Dangerous builds = 0 1238 -4145.59814261048 eV 2.43847953576894 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:51