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 = 4.05 4.05 4.05 Created orthogonal box = (0 -60.8889 0) to (60.8848 60.8889 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31043 4.31043 4.05 Created 906 atoms create_atoms CPU = 0.000324011 secs 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31043 4.31043 4.05 Created 906 atoms create_atoms CPU = 0.000178814 secs 906 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 ghost atom cutoff = 7 binsize = 3.5, bins = 18 35 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 28 atoms, new total = 1784 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 ghost atom cutoff = 7 binsize = 3.5, bins = 18 35 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) = 13.94 | 13.94 | 13.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5941.4093 0 -5941.4093 2561.5319 312 0 -5980.2546 0 -5980.2546 -6587.9281 Loop time of 10.7051 on 1 procs for 312 steps with 1784 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 = -5941.4092502 -5980.2545554 -5980.2545554 Force two-norm initial, final = 26.5059 2.39738e-05 Force max component initial, final = 5.70873 2.47286e-06 Final line search alpha, max atom move = 1 2.47286e-06 Iterations, force evaluations = 312 617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.642 | 10.642 | 10.642 | 0.0 | 99.41 Neigh | 0.005177 | 0.005177 | 0.005177 | 0.0 | 0.05 Comm | 0.033585 | 0.033585 | 0.033585 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02392 | | | 0.22 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9161 ave 9161 max 9161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70170 ave 70170 max 70170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140340 ave 140340 max 140340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140340 Ave neighs/atom = 78.6659 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 : 312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.97 | 13.97 | 13.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 312 0 -5980.2546 0 -5980.2546 -6587.9281 30028.389 1312 0 -5980.4923 0 -5980.4923 -2552.6024 29864.089 Loop time of 35.293 on 1 procs for 1000 steps with 1784 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 = -5980.2545554 -5980.49227283 -5980.49227284 Force two-norm initial, final = 121.318 0.00113947 Force max component initial, final = 89.1332 0.00103626 Final line search alpha, max atom move = 0.391922 0.000406134 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.831 | 34.831 | 34.831 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098546 | 0.098546 | 0.098546 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.363 | | | 1.03 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9201 ave 9201 max 9201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70404 ave 70404 max 70404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140808 ave 140808 max 140808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140808 Ave neighs/atom = 78.9283 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 ghost atom cutoff = 7 binsize = 3.5, bins = 18 35 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) = 12.85 | 12.85 | 12.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5980.4923 0 -5980.4923 -2552.6024 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9201 ave 9201 max 9201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70596 ave 70596 max 70596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141192 ave 141192 max 141192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141192 Ave neighs/atom = 79.1435 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) = 12.85 | 12.85 | 12.85 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 -5980.4923 -5980.4923 60.745416 121.77777 4.0370838 -2552.6024 -2552.6024 0.055467131 -7657.8795 0.016806053 2.6142341 213.96585 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9201 ave 9201 max 9201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70596 ave 70596 max 70596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141192 ave 141192 max 141192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141192 Ave neighs/atom = 79.1435 Neighbor list builds = 0 Dangerous builds = 0 1784 -5980.49227283998 eV 2.61423413283147 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:46