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 -57.9912 0) to (57.9872 57.9912 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37442 5.37442 4.05 Created 821 atoms create_atoms CPU = 0.000247955 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37442 5.37442 4.05 Created 821 atoms create_atoms CPU = 0.000138044 secs 821 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 = 17 34 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 = 1620 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 = 17 34 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) = 13.61 | 13.61 | 13.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5391.662 0 -5391.662 3576.2407 307 0 -5421.4801 0 -5421.4801 -2655.3625 Loop time of 9.68484 on 1 procs for 307 steps with 1620 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5391.66204007 -5421.48008932 -5421.48008932 Force two-norm initial, final = 43.5894 1.73842e-05 Force max component initial, final = 9.4221 3.88122e-06 Final line search alpha, max atom move = 1 3.88122e-06 Iterations, force evaluations = 307 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.629 | 9.629 | 9.629 | 0.0 | 99.42 Neigh | 0.0044849 | 0.0044849 | 0.0044849 | 0.0 | 0.05 Comm | 0.029966 | 0.029966 | 0.029966 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0214 | | | 0.22 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63591 ave 63591 max 63591 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127182 ave 127182 max 127182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127182 Ave neighs/atom = 78.5074 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 : 307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.63 | 13.63 | 13.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 307 0 -5421.4801 0 -5421.4801 -2655.3625 27238.231 1307 0 -5421.554 0 -5421.554 -312.39903 27152.809 Loop time of 32.42 on 1 procs for 1000 steps with 1620 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 = -5421.48008932 -5421.55400207 -5421.55400233 Force two-norm initial, final = 63.5252 0.0323585 Force max component initial, final = 49.819 0.0218285 Final line search alpha, max atom move = 0.0394196 0.00086047 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.991 | 31.991 | 31.991 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091126 | 0.091126 | 0.091126 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3382 | | | 1.04 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63541 ave 63541 max 63541 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127082 ave 127082 max 127082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127082 Ave neighs/atom = 78.4457 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 = 17 34 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) = 12.51 | 12.51 | 12.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5421.554 0 -5421.554 -312.39903 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63855 ave 63855 max 63855 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127710 ave 127710 max 127710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127710 Ave neighs/atom = 78.8333 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) = 12.51 | 12.51 | 12.51 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 -5421.554 -5421.554 57.939692 115.98242 4.0406052 -312.39903 -312.39903 -0.17623607 -938.30588 1.2850212 2.4877004 1037.4047 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63855 ave 63855 max 63855 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127710 ave 127710 max 127710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127710 Ave neighs/atom = 78.8333 Neighbor list builds = 0 Dangerous builds = 0 1620 -5421.55400232766 eV 2.48770042545292 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:42