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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -36.698014 0.0000000) to (18.347434 36.698014 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3170433 4.3170433 3.1465590 Created 138 atoms create_atoms CPU = 0.000 seconds 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3170433 4.3170433 3.1465590 Created 138 atoms create_atoms CPU = 0.000 seconds 138 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 22 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 268 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1797.5134 0 -1797.5134 4961.5756 79 0 -1811.6602 0 -1811.6602 -26609.332 Loop time of 0.705998 on 1 procs for 79 steps with 268 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1797.51340694629 -1811.65857582968 -1811.660242661 Force two-norm initial, final = 36.752066 0.24027746 Force max component initial, final = 9.1957770 0.079039232 Final line search alpha, max atom move = 1.0000000 0.079039232 Iterations, force evaluations = 79 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7004 | 0.7004 | 0.7004 | 0.0 | 99.21 Neigh | 0.0007799 | 0.0007799 | 0.0007799 | 0.0 | 0.11 Comm | 0.0032606 | 0.0032606 | 0.0032606 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001561 | | | 0.22 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2765.00 ave 2765 max 2765 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: 17752.0 ave 17752 max 17752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17752 Ave neighs/atom = 66.238806 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -1811.6602 0 -1811.6602 -26609.332 4237.2469 84 0 -1811.9202 0 -1811.9202 -5861.0696 4202.7673 Loop time of 0.0298987 on 1 procs for 5 steps with 268 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 = -1811.660242661 -1811.91888484155 -1811.92021425568 Force two-norm initial, final = 89.762072 1.2118272 Force max component initial, final = 65.262413 1.0371859 Final line search alpha, max atom move = 0.00017856921 0.00018520946 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029467 | 0.029467 | 0.029467 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001101 | 0.0001101 | 0.0001101 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003216 | | | 1.08 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2766.00 ave 2766 max 2766 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: 17808.0 ave 17808 max 17808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17808 Ave neighs/atom = 66.447761 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 6 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.557 | 4.557 | 4.557 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1811.9202 0 -1811.9202 -5861.0696 Loop time of 1.90013e-06 on 1 procs for 0 steps with 268 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2766.00 ave 2766 max 2766 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: 17864.0 ave 17864 max 17864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17864 Ave neighs/atom = 66.656716 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) = 4.557 | 4.557 | 4.557 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 -1811.9202 -1811.9202 18.267154 73.396029 3.1346705 -5861.0696 -5861.0696 -197.87321 -17779.237 393.90149 2.4946643 180.36096 Loop time of 2.0999e-06 on 1 procs for 0 steps with 268 atoms 238.1% 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: 268.000 ave 268 max 268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2766.00 ave 2766 max 2766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8932.00 ave 8932 max 8932 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17864.0 ave 17864 max 17864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17864 Ave neighs/atom = 66.656716 Neighbor list builds = 0 Dangerous builds = 0 268 -1811.92021425568 eV 2.49466427997958 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00