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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -29.2085 0) to (14.6028 29.2085 2.86385) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.36988 3.36988 2.86385 Created 105 atoms create_atoms CPU = 0.000260115 secs 105 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.36988 3.36988 2.86385 Created 105 atoms create_atoms CPU = 7.70092e-05 secs 105 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 10 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 203 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 4.876 | 4.876 | 4.876 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -824.55912 0 -824.55912 2483.8075 57 0 -841.48927 0 -841.48927 -30075.999 Loop time of 0.46452 on 1 procs for 57 steps with 203 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.559119314 -841.488439467 -841.48926662 Force two-norm initial, final = 22.2155 0.121089 Force max component initial, final = 6.72177 0.0253995 Final line search alpha, max atom move = 1 0.0253995 Iterations, force evaluations = 57 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45006 | 0.45006 | 0.45006 | 0.0 | 96.89 Neigh | 0.0071359 | 0.0071359 | 0.0071359 | 0.0 | 1.54 Comm | 0.0058966 | 0.0058966 | 0.0058966 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00143 | | | 0.31 Nlocal: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6998 ave 6998 max 6998 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: 120538 ave 120538 max 120538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120538 Ave neighs/atom = 593.783 Neighbor list builds = 2 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.876 | 4.876 | 4.876 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -841.48927 0 -841.48927 -30075.999 2443.0145 545 0 -846.47421 0 -846.47421 5600.805 2384.5886 Loop time of 2.9558 on 1 procs for 488 steps with 203 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -841.48926662 -846.473399854 -846.474214402 Force two-norm initial, final = 81.7993 2.30596 Force max component initial, final = 76.7593 1.45533 Final line search alpha, max atom move = 0.000730354 0.00106291 Iterations, force evaluations = 488 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8314 | 2.8314 | 2.8314 | 0.0 | 95.79 Neigh | 0.004355 | 0.004355 | 0.004355 | 0.0 | 0.15 Comm | 0.032202 | 0.032202 | 0.032202 | 0.0 | 1.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08784 | | | 2.97 Nlocal: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7528 ave 7528 max 7528 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: 121110 ave 121110 max 121110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121110 Ave neighs/atom = 596.601 Neighbor list builds = 1 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 10 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.018 | 5.018 | 5.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -846.47421 0 -846.47421 5600.805 Loop time of 9.53674e-07 on 1 procs for 0 steps with 203 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: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 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: 121242 ave 121242 max 121242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121242 Ave neighs/atom = 597.251 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) = 5.018 | 5.018 | 5.018 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 -846.47421 -846.47421 15.550398 58.417006 2.6250202 5600.805 5600.805 816.32033 15089.818 896.27702 2.3589195 506.22934 Loop time of 9.53674e-07 on 1 procs for 0 steps with 203 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: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7476 ave 7476 max 7476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60621 ave 60621 max 60621 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121242 ave 121242 max 121242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121242 Ave neighs/atom = 597.251 Neighbor list builds = 0 Dangerous builds = 0 203 -846.474214402197 eV 2.35891948868038 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03