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 -47.2347 0) to (23.6153 47.2347 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55655 5.55655 4.05 Created 273 atoms create_atoms CPU = 0.00019002 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55655 5.55655 4.05 Created 273 atoms create_atoms CPU = 6.79493e-05 secs 273 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 = 7 27 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 10 atoms, new total = 536 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 = 7 27 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) = 11.08 | 11.08 | 11.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1772.8078 0 -1772.8078 7069.4154 297 0 -1791.5237 0 -1791.5237 -2469.0973 Loop time of 3.27634 on 1 procs for 297 steps with 536 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1772.80783571 -1791.52372098 -1791.52372098 Force two-norm initial, final = 39.8065 1.09251e-05 Force max component initial, final = 11.3946 2.81918e-06 Final line search alpha, max atom move = 1 2.81918e-06 Iterations, force evaluations = 297 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2539 | 3.2539 | 3.2539 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013574 | 0.013574 | 0.013574 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008887 | | | 0.27 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3897 ave 3897 max 3897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20743 ave 20743 max 20743 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41486 ave 41486 max 41486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41486 Ave neighs/atom = 77.3993 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 : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297 0 -1791.5237 0 -1791.5237 -2469.0973 9035.2643 1297 0 -1791.5363 0 -1791.5363 -910.28971 9016.1876 Loop time of 10.9973 on 1 procs for 1000 steps with 536 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 = -1791.52372098 -1791.53632379 -1791.53632379 Force two-norm initial, final = 14.2928 0.000661697 Force max component initial, final = 12.166 0.000627222 Final line search alpha, max atom move = 1 0.000627222 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.81 | 10.81 | 10.81 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0422 | 0.0422 | 0.0422 | 0.0 | 0.38 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1448 | | | 1.32 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3862 ave 3862 max 3862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20986 ave 20986 max 20986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41972 ave 41972 max 41972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41972 Ave neighs/atom = 78.306 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 = 7 27 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) = 9.96 | 9.96 | 9.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1791.5363 0 -1791.5363 -910.28971 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3862 ave 3862 max 3862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21017 ave 21017 max 21017 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42034 ave 42034 max 42034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42034 Ave neighs/atom = 78.4216 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) = 9.96 | 9.96 | 9.96 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 -1791.5363 -1791.5363 23.612586 94.469495 4.0419207 -910.28971 -910.28971 0.11144427 -2730.9706 -0.010002876 2.4817498 370.56071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3862 ave 3862 max 3862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21017 ave 21017 max 21017 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42034 ave 42034 max 42034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42034 Ave neighs/atom = 78.4216 Neighbor list builds = 0 Dangerous builds = 0 536 -1791.53632379386 eV 2.48174975543684 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14