LAMMPS (24 Jan 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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -39.0764 0) to (13.8145 39.0764 4.48201) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.08954 4.11297 4.48201 Created 153 atoms create_atoms CPU = 0.000231028 secs 153 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.08954 4.11297 4.48201 Created 153 atoms create_atoms CPU = 0.000102997 secs 153 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 24 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 300 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.42 | 4.42 | 4.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3229.9698 0 -3229.9698 -12885.839 16 0 -3238.8602 0 -3238.8602 -19769.46 Loop time of 2.69858 on 1 procs for 16 steps with 300 atoms 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3229.96984354 -3238.8577329 -3238.86016586 Force two-norm initial, final = 22.9654 0.174045 Force max component initial, final = 7.56617 0.038149 Final line search alpha, max atom move = 1 0.038149 Iterations, force evaluations = 16 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6848 | 2.6848 | 2.6848 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01335 | | | 0.49 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2078 ave 2078 max 2078 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: 19180 ave 19180 max 19180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19180 Ave neighs/atom = 63.9333 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 16 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.42 | 4.42 | 4.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16 0 -3238.8602 0 -3238.8602 -19769.46 4838.9574 21 0 -3239.0756 0 -3239.0756 -2446.6367 4806.2532 Loop time of 0.872679 on 1 procs for 5 steps with 300 atoms 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3238.86016586 -3239.07471936 -3239.07560821 Force two-norm initial, final = 87.7188 0.265312 Force max component initial, final = 68.0266 0.0979434 Final line search alpha, max atom move = 0.000365793 3.5827e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87216 | 0.87216 | 0.87216 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004091 | | | 0.05 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2082 ave 2082 max 2082 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: 19200 ave 19200 max 19200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19200 Ave neighs/atom = 64 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.558 | 4.558 | 4.558 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3239.0756 0 -3239.0756 -2446.6367 Loop time of 9.53674e-07 on 1 procs for 0 steps with 300 atoms 314.6% 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: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2082 ave 2082 max 2082 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: 19208 ave 19208 max 19208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19208 Ave neighs/atom = 64.0267 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) = 4.558 | 4.558 | 4.558 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 -3239.0756 -3239.0756 13.780568 78.152824 4.4626709 -2446.6367 -2446.6367 -7.027001 -7336.2844 3.4012668 2.3876205 277.22545 Loop time of 1.90735e-06 on 1 procs for 0 steps with 300 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 300 ave 300 max 300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2082 ave 2082 max 2082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9604 ave 9604 max 9604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19208 ave 19208 max 19208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19208 Ave neighs/atom = 64.0267 Neighbor list builds = 0 Dangerous builds = 0 300 -1632.69390014736 eV 2.38762050688767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04