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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -70.607206 0.0000000) to (40.763057 70.607206 6.0992294) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4756345 5.6201938 6.0992294 Created 1610 atoms create_atoms CPU = 0.001 seconds 1610 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4756345 5.6201938 6.0992294 Created 1610 atoms create_atoms CPU = 0.001 seconds 1610 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 44 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 3192 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.871 | 5.871 | 5.871 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14103.658 0 -14103.658 3725.7359 34 0 -14154.56 0 -14154.56 -5432.2898 Loop time of 4.20681 on 1 procs for 34 steps with 3192 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14103.6581410525 -14154.5477444051 -14154.5599556286 Force two-norm initial, final = 69.162406 0.43868580 Force max component initial, final = 13.492734 0.081710173 Final line search alpha, max atom move = 0.50842822 0.041543758 Iterations, force evaluations = 34 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1973 | 4.1973 | 4.1973 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053281 | 0.0053281 | 0.0053281 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004218 | | | 0.10 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12064.0 ave 12064 max 12064 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: 274764.0 ave 274764 max 274764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274764 Ave neighs/atom = 86.078947 Neighbor list builds = 0 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -14154.56 0 -14154.56 -5432.2898 35109.184 36 0 -14154.645 0 -14154.645 -2020.8098 35044.401 Loop time of 0.264793 on 1 procs for 2 steps with 3192 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14154.5599556286 -14154.6439139173 -14154.6445146019 Force two-norm initial, final = 127.93892 2.6730456 Force max component initial, final = 103.84953 2.6319936 Final line search alpha, max atom move = 0.00010201039 0.00026849069 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26365 | 0.26365 | 0.26365 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002909 | 0.0002909 | 0.0002909 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008574 | | | 0.32 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12093.0 ave 12093 max 12093 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: 277348.0 ave 277348 max 277348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277348 Ave neighs/atom = 86.888471 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 6.009 | 6.009 | 6.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14154.645 0 -14154.645 -2020.8098 Loop time of 2.09999e-06 on 1 procs for 0 steps with 3192 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: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12097.0 ave 12097 max 12097 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: 277468.0 ave 277468 max 277468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277468 Ave neighs/atom = 86.926065 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) = 6.009 | 6.009 | 6.009 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 -14154.645 -14154.645 40.733532 141.21441 6.0923879 -2020.8098 -2020.8098 120.24357 -6177.5078 -5.1651752 2.2322256 979.88663 Loop time of 2.20002e-06 on 1 procs for 0 steps with 3192 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 3192.00 ave 3192 max 3192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12097.0 ave 12097 max 12097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138734.0 ave 138734 max 138734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277468.0 ave 277468 max 277468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277468 Ave neighs/atom = 86.926065 Neighbor list builds = 0 Dangerous builds = 0 3192 -14154.6445146019 eV 2.23222561511326 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04