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 -55.0492 0) to (55.0451 55.0492 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65329 5.65329 4.047 Created 742 atoms create_atoms CPU = 0.000353098 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65329 5.65329 4.047 Created 742 atoms create_atoms CPU = 0.000218153 secs 742 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 = 16 32 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 = 1460 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 = 16 32 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) = 13.43 | 13.43 | 13.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4855.4157 0 -4855.4157 2045.6312 253 0 -4889.7465 0 -4889.7465 -6166.5821 Loop time of 10.6601 on 1 procs for 253 steps with 1460 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 = -4855.41573042 -4889.74646897 -4889.74646897 Force two-norm initial, final = 31.9605 1.28402e-05 Force max component initial, final = 6.81762 2.89397e-06 Final line search alpha, max atom move = 1 2.89397e-06 Iterations, force evaluations = 253 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.617 | 10.617 | 10.617 | 0.0 | 99.60 Neigh | 0.004467 | 0.004467 | 0.004467 | 0.0 | 0.04 Comm | 0.022382 | 0.022382 | 0.022382 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01622 | | | 0.15 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7858 ave 7858 max 7858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62204 ave 62204 max 62204 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124408 ave 124408 max 124408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124408 Ave neighs/atom = 85.211 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 : 253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.43 | 13.43 | 13.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253 0 -4889.7465 0 -4889.7465 -6166.5821 24526.361 1253 0 -4890.0023 0 -4890.0023 -1439.4201 24374.505 Loop time of 43.8016 on 1 procs for 1000 steps with 1460 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 = -4889.74646897 -4890.00226292 -4890.0022637 Force two-norm initial, final = 114.45 0.0791332 Force max component initial, final = 84.9754 0.0779035 Final line search alpha, max atom move = 0.0258036 0.00201019 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.433 | 43.433 | 43.433 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080723 | 0.080723 | 0.080723 | 0.0 | 0.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2876 | | | 0.66 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7844 ave 7844 max 7844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62296 ave 62296 max 62296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124592 ave 124592 max 124592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124592 Ave neighs/atom = 85.337 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 = 16 32 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) = 12.31 | 12.31 | 12.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4890.0023 0 -4890.0023 -1439.4201 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7869 ave 7869 max 7869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62362 ave 62362 max 62362 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124724 ave 124724 max 124724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124724 Ave neighs/atom = 85.4274 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) = 12.31 | 12.31 | 12.31 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 -4890.0023 -4890.0023 54.897309 110.09838 4.0327733 -1439.4201 -1439.4201 -5.1069717 -4312.4055 -0.7477094 2.4236 870.24175 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7869 ave 7869 max 7869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62362 ave 62362 max 62362 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124724 ave 124724 max 124724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124724 Ave neighs/atom = 85.4274 Neighbor list builds = 0 Dangerous builds = 0 1460 -4890.00226369708 eV 2.42360000467152 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:54