LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -59.1189 0) to (48.2671 59.1189 9.78477) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.95074 5.66855 6.52318 Created 1760 atoms create_atoms CPU = 0.000758886 secs 1760 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.95074 5.66855 6.52318 Created 1760 atoms create_atoms CPU = 0.000579834 secs 1760 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 13 32 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 3472 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 13 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11338.277 0 -11338.277 1508.3148 48 0 -11376.23 0 -11376.23 -2038.7461 Loop time of 2.02931 on 1 procs for 48 steps with 3472 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 = -11338.2772567 -11376.2203778 -11376.2301618 Force two-norm initial, final = 26.856 0.197038 Force max component initial, final = 3.83349 0.0178532 Final line search alpha, max atom move = 1 0.0178532 Iterations, force evaluations = 48 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0043 | 2.0043 | 2.0043 | 0.0 | 98.77 Neigh | 0.013047 | 0.013047 | 0.013047 | 0.0 | 0.64 Comm | 0.0057256 | 0.0057256 | 0.0057256 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006215 | | | 0.31 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9818 ave 9818 max 9818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455712 ave 455712 max 455712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455712 Ave neighs/atom = 131.253 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 : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.559 | 6.559 | 6.559 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -11376.23 0 -11376.23 -2038.7461 55841.718 51 0 -11376.327 0 -11376.327 -692.20053 55651.56 Loop time of 0.155089 on 1 procs for 3 steps with 3472 atoms 103.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11376.2301618 -11376.3268352 -11376.3273589 Force two-norm initial, final = 79.3528 0.211602 Force max component initial, final = 57.7589 0.0208248 Final line search alpha, max atom move = 0.000362345 7.54576e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15324 | 0.15324 | 0.15324 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001501 | | | 0.97 Nlocal: 3472 ave 3472 max 3472 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: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456480 ave 456480 max 456480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456480 Ave neighs/atom = 131.475 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 13 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.697 | 6.697 | 6.697 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11376.327 0 -11376.327 -692.20053 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9819 ave 9819 max 9819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456944 ave 456944 max 456944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456944 Ave neighs/atom = 131.608 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.697 | 6.697 | 6.697 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 -11376.327 -11376.327 48.171982 118.23784 9.7707144 -692.20053 -692.20053 -0.34746683 -2075.9301 -0.3239923 2.5319986 1838.8812 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9819 ave 9819 max 9819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 228472 ave 228472 max 228472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 456944 ave 456944 max 456944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 456944 Ave neighs/atom = 131.608 Neighbor list builds = 0 Dangerous builds = 0 3472 -11376.3273588549 eV 2.53199855670755 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02