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 -60.8889 0) to (60.8849 60.8889 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31043 4.31043 4.05 Created 906 atoms create_atoms CPU = 0.000221968 secs 906 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31043 4.31043 4.05 Created 906 atoms create_atoms CPU = 0.000117064 secs 906 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 15 29 1 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1784 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 15 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.591 | 5.591 | 5.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5965.1541 0 -5965.1541 -1701.1151 257 0 -5981.4876 0 -5981.4876 -8551.2324 Loop time of 3.27059 on 1 procs for 257 steps with 1784 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 = -5965.15406285 -5981.4876199 -5981.4876199 Force two-norm initial, final = 10.383 8.93851e-07 Force max component initial, final = 2.28803 1.33324e-07 Final line search alpha, max atom move = 1 1.33324e-07 Iterations, force evaluations = 257 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2124 | 3.2124 | 3.2124 | 0.0 | 98.22 Neigh | 0.0070298 | 0.0070298 | 0.0070298 | 0.0 | 0.21 Comm | 0.031698 | 0.031698 | 0.031698 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01948 | | | 0.60 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11230 ave 11230 max 11230 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: 252164 ave 252164 max 252164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252164 Ave neighs/atom = 141.348 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 : 257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.592 | 5.592 | 5.592 Mbytes Step Temp E_pair E_mol TotEng Press Volume 257 0 -5981.4876 0 -5981.4876 -8551.2324 30028.417 1257 0 -5981.9904 0 -5981.9904 -2416.6551 29793.512 Loop time of 13.3654 on 1 procs for 1000 steps with 1784 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 = -5981.4876199 -5981.99042635 -5981.99042635 Force two-norm initial, final = 180.846 0.00695141 Force max component initial, final = 128.156 0.00376579 Final line search alpha, max atom move = 0.120603 0.000454164 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.848 | 12.848 | 12.848 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11447 | 0.11447 | 0.11447 | 0.0 | 0.86 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.403 | | | 3.02 Nlocal: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11302 ave 11302 max 11302 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: 252560 ave 252560 max 252560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252560 Ave neighs/atom = 141.57 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 15 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 5.73 | 5.73 | 5.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5981.9904 0 -5981.9904 -2416.6551 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11312 ave 11312 max 11312 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: 253676 ave 253676 max 253676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253676 Ave neighs/atom = 142.195 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) = 5.73 | 5.73 | 5.73 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 -5981.9904 -5981.9904 60.645657 121.77781 4.0341667 -2416.6551 -2416.6551 0.2017134 -7250.2498 0.082790759 2.5854718 349.40876 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1784 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: 1784 ave 1784 max 1784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11312 ave 11312 max 11312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126838 ave 126838 max 126838 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 253676 ave 253676 max 253676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253676 Ave neighs/atom = 142.195 Neighbor list builds = 0 Dangerous builds = 0 1784 -5981.99042634817 eV 2.58547183939281 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16