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 -52.654 0) to (52.65 52.654 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.29615 5.29615 4.05 Created 678 atoms create_atoms CPU = 0.000233889 secs 678 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.29615 5.29615 4.05 Created 678 atoms create_atoms CPU = 0.000117064 secs 678 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 = 16 31 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 24 atoms, new total = 1332 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 = 16 31 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) = 13.03 | 13.03 | 13.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4420.1532 0 -4420.1532 4923.3097 368 0 -4455.7573 0 -4455.7573 -3561.3282 Loop time of 9.66446 on 1 procs for 368 steps with 1332 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 = -4420.15324533 -4455.7573257 -4455.7573257 Force two-norm initial, final = 52.7033 1.18342e-05 Force max component initial, final = 12.0583 2.12427e-06 Final line search alpha, max atom move = 1 2.12427e-06 Iterations, force evaluations = 368 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6092 | 9.6092 | 9.6092 | 0.0 | 99.43 Neigh | 0.0026438 | 0.0026438 | 0.0026438 | 0.0 | 0.03 Comm | 0.030493 | 0.030493 | 0.030493 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02209 | | | 0.23 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7204 ave 7204 max 7204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52010 ave 52010 max 52010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104020 ave 104020 max 104020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104020 Ave neighs/atom = 78.0931 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 : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.05 | 13.05 | 13.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 368 0 -4455.7573 0 -4455.7573 -3561.3282 22455.091 1368 0 -4455.8646 0 -4455.8646 -574.86021 22364.682 Loop time of 27.7658 on 1 procs for 1000 steps with 1332 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 = -4455.7573257 -4455.86461163 -4455.86461164 Force two-norm initial, final = 67.3868 0.0048967 Force max component initial, final = 55.6077 0.00373273 Final line search alpha, max atom move = 0.136466 0.000509391 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.405 | 27.405 | 27.405 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077322 | 0.077322 | 0.077322 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.283 | | | 1.02 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7220 ave 7220 max 7220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52128 ave 52128 max 52128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104256 ave 104256 max 104256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104256 Ave neighs/atom = 78.2703 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 = 16 31 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) = 11.94 | 11.94 | 11.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4455.8646 0 -4455.8646 -574.86021 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1332 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 | | 2.146e-06 | | |100.00 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52886 ave 52886 max 52886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105772 ave 105772 max 105772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105772 Ave neighs/atom = 79.4084 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) = 11.94 | 11.94 | 11.94 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 -4455.8646 -4455.8646 52.618839 105.30807 4.0360804 -574.86021 -574.86021 0.26724949 -1724.8487 0.0007815129 2.4964309 954.62092 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1332 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 | | 2.146e-06 | | |100.00 Nlocal: 1332 ave 1332 max 1332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7222 ave 7222 max 7222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52886 ave 52886 max 52886 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105772 ave 105772 max 105772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105772 Ave neighs/atom = 79.4084 Neighbor list builds = 0 Dangerous builds = 0 1332 -4455.86461163552 eV 2.49643094287353 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37