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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -35.415923 0.0000000) to (7.0825511 35.415923 3.1674131) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2495306 4.2495306 3.1674131 Created 51 atoms create_atoms CPU = 0.000 seconds 51 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2495306 4.2495306 3.1674131 Created 51 atoms create_atoms CPU = 0.000 seconds 51 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 2 18 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 100 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 2 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -661.73994 0 -661.73994 23986.599 38 0 -676.06253 0 -676.06253 12060.805 Loop time of 0.872333 on 1 procs for 38 steps with 100 atoms 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -661.739939591623 -676.061903910024 -676.0625329664 Force two-norm initial, final = 25.016770 0.080744813 Force max component initial, final = 12.042733 0.020833334 Final line search alpha, max atom move = 1.0000000 0.020833334 Iterations, force evaluations = 38 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87024 | 0.87024 | 0.87024 | 0.0 | 99.76 Neigh | 0.0004272 | 0.0004272 | 0.0004272 | 0.0 | 0.05 Comm | 0.0011019 | 0.0011019 | 0.0011019 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005667 | | | 0.06 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2258.00 ave 2258 max 2258 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: 13442.0 ave 13442 max 13442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13442 Ave neighs/atom = 134.42000 Neighbor list builds = 1 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.394 | 4.394 | 4.394 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -676.06253 0 -676.06253 12060.805 1588.9967 40 0 -676.06786 0 -676.06786 7185.3781 1592.1926 Loop time of 0.0418718 on 1 procs for 2 steps with 100 atoms 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -676.0625329664 -676.06778763716 -676.067861428191 Force two-norm initial, final = 7.6014000 0.29390736 Force max component initial, final = 5.8359598 0.27788130 Final line search alpha, max atom move = 0.0014239155 0.00039567950 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041667 | 0.041667 | 0.041667 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001538 | | | 0.37 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2258.00 ave 2258 max 2258 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: 13434.0 ave 13434 max 13434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13434 Ave neighs/atom = 134.34000 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 2 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -676.06786 0 -676.06786 7185.3781 Loop time of 1.9999e-06 on 1 procs for 0 steps with 100 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2258.00 ave 2258 max 2258 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: 13428.0 ave 13428 max 13428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13428 Ave neighs/atom = 134.28000 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) = 4.532 | 4.532 | 4.532 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 -676.06786 -676.06786 7.0910781 70.831845 3.1699672 7185.3781 7185.3781 -49.682846 21885.666 -279.84925 2.5137363 88.438029 Loop time of 1.90001e-06 on 1 procs for 0 steps with 100 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2258.00 ave 2258 max 2258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6714.00 ave 6714 max 6714 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13428.0 ave 13428 max 13428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13428 Ave neighs/atom = 134.28000 Neighbor list builds = 0 Dangerous builds = 0 100 -676.067861428191 eV 2.51373633013394 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00