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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -33.398560 0.0000000) to (11.807162 33.398560 4.0498230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8617725 4.9111318 4.0498230 Created 137 atoms create_atoms CPU = 0.000 seconds 137 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8617725 4.9111318 4.0498230 Created 137 atoms create_atoms CPU = 0.000 seconds 137 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 271 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1105.5149 0 -1105.5149 54423.026 67 0 -1155.6752 0 -1155.6752 1903.4841 Loop time of 0.418791 on 1 procs for 67 steps with 271 atoms 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1105.51494998534 -1155.67446449223 -1155.67521868689 Force two-norm initial, final = 89.636416 0.12498869 Force max component initial, final = 29.007582 0.042367715 Final line search alpha, max atom move = 1.0000000 0.042367715 Iterations, force evaluations = 67 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41589 | 0.41589 | 0.41589 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017737 | 0.0017737 | 0.0017737 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001125 | | | 0.27 Nlocal: 271.000 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2229.00 ave 2229 max 2229 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: 15746.0 ave 15746 max 15746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15746 Ave neighs/atom = 58.103321 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.412 | 4.412 | 4.412 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -1155.6752 0 -1155.6752 1903.4841 3194.0323 69 0 -1155.6801 0 -1155.6801 1927.8665 3193.9589 Loop time of 0.0099769 on 1 procs for 2 steps with 271 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 = -1155.67521868689 -1155.68003125503 -1155.6801378314 Force two-norm initial, final = 6.4414540 0.40894543 Force max component initial, final = 4.8660974 0.37192256 Final line search alpha, max atom move = 0.00097429353 0.00036236175 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098296 | 0.0098296 | 0.0098296 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001125 | | | 1.13 Nlocal: 271.000 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1915.00 ave 1915 max 1915 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: 15782.0 ave 15782 max 15782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15782 Ave neighs/atom = 58.236162 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1155.6801 0 -1155.6801 1927.8665 Loop time of 2.20002e-06 on 1 procs for 0 steps with 271 atoms 136.4% 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: 271.000 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1915.00 ave 1915 max 1915 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: 15782.0 ave 15782 max 15782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15782 Ave neighs/atom = 58.236162 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) = 4.548 | 4.548 | 4.548 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 -1155.6801 -1155.6801 11.819445 66.79712 4.0455215 1927.8665 1927.8665 186.76054 5550.0031 46.835788 2.2557857 194.08997 Loop time of 2.00002e-06 on 1 procs for 0 steps with 271 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: 271.000 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1915.00 ave 1915 max 1915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7891.00 ave 7891 max 7891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15782.0 ave 15782 max 15782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15782 Ave neighs/atom = 58.236162 Neighbor list builds = 0 Dangerous builds = 0 271 -1155.6801378314 eV 2.25578571640084 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00