LAMMPS (19 Mar 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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -39.6756 0) to (7.93441 39.6756 3.54837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76064 4.76064 3.54837 Created 101 atoms create_atoms CPU = 0.00027895 secs 101 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76064 4.76064 3.54837 Created 101 atoms create_atoms CPU = 0.000122786 secs 101 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 20 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 198 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -788.59424 0 -788.59424 24889.736 38 0 -798.47349 0 -798.47349 2325.0205 Loop time of 0.0706201 on 1 procs for 38 steps with 198 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 = -788.594241467 -798.472723904 -798.473486258 Force two-norm initial, final = 28.7453 0.0803863 Force max component initial, final = 13.6714 0.0187749 Final line search alpha, max atom move = 1 0.0187749 Iterations, force evaluations = 38 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067777 | 0.067777 | 0.067777 | 0.0 | 95.97 Neigh | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 1.12 Comm | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 2.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005264 | | | 0.75 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3740 ave 3740 max 3740 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: 38646 ave 38646 max 38646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38646 Ave neighs/atom = 195.182 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) 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) = 4.453 | 4.453 | 4.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -798.47349 0 -798.47349 2325.0205 2234.0714 41 0 -798.47953 0 -798.47953 602.62148 2235.525 Loop time of 0.00447083 on 1 procs for 3 steps with 198 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -798.473486258 -798.479339806 -798.47953128 Force two-norm initial, final = 6.62388 0.220617 Force max component initial, final = 6.61069 0.180936 Final line search alpha, max atom move = 0.000555598 0.000100527 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0041339 | 0.0041339 | 0.0041339 | 0.0 | 92.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 2.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002475 | | | 5.54 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3713 ave 3713 max 3713 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: 38622 ave 38622 max 38622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38622 Ave neighs/atom = 195.061 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.59 | 4.59 | 4.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -798.47953 0 -798.47953 602.62148 Loop time of 1.19209e-06 on 1 procs for 0 steps with 198 atoms 83.9% 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 | | 1.192e-06 | | |100.00 Nlocal: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3708 ave 3708 max 3708 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: 38652 ave 38652 max 38652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38652 Ave neighs/atom = 195.212 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) = 4.59 | 4.59 | 4.59 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 -798.47953 -798.47953 7.948305 79.351153 3.5444738 602.62148 602.62148 -31.267431 1968.6639 -129.532 2.3499012 130.36345 Loop time of 9.53674e-07 on 1 procs for 0 steps with 198 atoms 209.7% 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: 198 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3708 ave 3708 max 3708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19326 ave 19326 max 19326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38652 ave 38652 max 38652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38652 Ave neighs/atom = 195.212 Neighbor list builds = 0 Dangerous builds = 0 198 -798.479531279565 eV 2.3499012455629 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00