LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0.0000000 -42.193782 0.0000000) to (34.448751 42.193782 6.9834925) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2471063 4.0457057 4.6556617 Created 878 atoms create_atoms CPU = 0.021 seconds 878 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2471063 4.0457057 4.6556617 Created 878 atoms create_atoms CPU = 0.001 seconds 878 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 = 10 25 2 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1732 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) 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 = 10 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7162.0826 0 -7162.0826 40667.805 73 0 -7383.9238 0 -7383.9238 -12059.124 Loop time of 6.83282 on 1 procs for 73 steps with 1732 atoms 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7162.0825947096 -7383.91763329787 -7383.92376892802 Force two-norm initial, final = 440.60236 0.28343601 Force max component initial, final = 120.77253 0.040332276 Final line search alpha, max atom move = 1.0000000 0.040332276 Iterations, force evaluations = 73 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8055 | 6.8055 | 6.8055 | 0.0 | 99.60 Neigh | 0.014511 | 0.014511 | 0.014511 | 0.0 | 0.21 Comm | 0.0070872 | 0.0070872 | 0.0070872 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005761 | | | 0.08 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6807.00 ave 6807 max 6807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220236.0 ave 220236 max 220236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220236 Ave neighs/atom = 127.15704 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -7383.9238 0 -7383.9238 -12059.124 20301.335 78 0 -7384.5014 0 -7384.5014 -771.92707 20162.621 Loop time of 0.355249 on 1 procs for 5 steps with 1732 atoms 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7383.92376892802 -7384.50138151573 -7384.50144987294 Force two-norm initial, final = 236.91786 0.34592374 Force max component initial, final = 177.33912 0.065633616 Final line search alpha, max atom move = 0.00076109620 4.9953496e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35362 | 0.35362 | 0.35362 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003148 | 0.0003148 | 0.0003148 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001318 | | | 0.37 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804.00 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220044.0 ave 220044 max 220044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220044 Ave neighs/atom = 127.04619 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 ghost atom cutoff = 7 binsize = 3.5, bins = 10 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.691 | 5.691 | 5.691 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7384.5014 0 -7384.5014 -771.92707 Loop time of 2.10002e-06 on 1 procs for 0 steps with 1732 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6892.00 ave 6892 max 6892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228.0 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 129.46189 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) = 5.691 | 5.691 | 5.691 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 -7384.5014 -7384.5014 34.334435 84.387563 6.9588684 -771.92707 -771.92707 2.4992752 -2313.0834 -5.1970352 2.3175831 1379.7048 Loop time of 2.5999e-06 on 1 procs for 0 steps with 1732 atoms 269.2% 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 | | 2.6e-06 | | |100.00 Nlocal: 1732.00 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6892.00 ave 6892 max 6892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112114.0 ave 112114 max 112114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224228.0 ave 224228 max 224228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224228 Ave neighs/atom = 129.46189 Neighbor list builds = 0 Dangerous builds = 0 1732 -7384.50144987294 eV 2.31758307688013 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07