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 -62.8304 0) to (62.8263 62.8304 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.95311 4.95311 4.047 Created 966 atoms create_atoms CPU = 0.00026989 secs 966 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.95311 4.95311 4.047 Created 966 atoms create_atoms CPU = 0.000147104 secs 966 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 = 18 36 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 = 1904 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 = 18 36 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) = 14.36 | 14.36 | 14.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6353.8056 0 -6353.8056 -49.450694 302 0 -6378.7231 0 -6378.7231 -6077.7912 Loop time of 18.3102 on 1 procs for 302 steps with 1904 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 = -6353.80555316 -6378.72308067 -6378.72308067 Force two-norm initial, final = 19.2759 1.4371e-05 Force max component initial, final = 3.92017 2.85208e-06 Final line search alpha, max atom move = 1 2.85208e-06 Iterations, force evaluations = 302 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.247 | 18.247 | 18.247 | 0.0 | 99.65 Neigh | 0.005831 | 0.005831 | 0.005831 | 0.0 | 0.03 Comm | 0.033911 | 0.033911 | 0.033911 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02373 | | | 0.13 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9745 ave 9745 max 9745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81054 ave 81054 max 81054 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162108 ave 162108 max 162108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162108 Ave neighs/atom = 85.1408 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 : 302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.36 | 14.36 | 14.36 Mbytes Step Temp E_pair E_mol TotEng Press Volume 302 0 -6378.7231 0 -6378.7231 -6077.7912 31950.266 1145 0 -6379.033 0 -6379.033 -1486.3271 31758.872 Loop time of 52.7507 on 1 procs for 843 steps with 1904 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 = -6378.72308067 -6379.03304079 -6379.03304079 Force two-norm initial, final = 145.247 0.000686565 Force max component initial, final = 105.735 0.000528076 Final line search alpha, max atom move = 1 0.000528076 Iterations, force evaluations = 843 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.334 | 52.334 | 52.334 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089883 | 0.089883 | 0.089883 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.327 | | | 0.62 Nlocal: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9804 ave 9804 max 9804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81272 ave 81272 max 81272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162544 ave 162544 max 162544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162544 Ave neighs/atom = 85.3697 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 = 18 36 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) = 13.24 | 13.24 | 13.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6379.033 0 -6379.033 -1486.3271 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9806 ave 9806 max 9806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81352 ave 81352 max 81352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162704 ave 162704 max 162704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162704 Ave neighs/atom = 85.4538 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) = 13.24 | 13.24 | 13.24 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 -6379.033 -6379.033 62.652223 125.66075 4.0339354 -1486.3271 -1486.3271 0.026566657 -4459.0293 0.021437813 2.4161687 1078.9151 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1904 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: 1904 ave 1904 max 1904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9806 ave 9806 max 9806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81352 ave 81352 max 81352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162704 ave 162704 max 162704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162704 Ave neighs/atom = 85.4538 Neighbor list builds = 0 Dangerous builds = 0 1904 -6379.03304079176 eV 2.41616871272167 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:11