LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86 2.86 2.86 Created orthogonal box = (0 -31.3326 0) to (6.39515 31.3326 7.00554) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.83709 4.1773 4.67036 Created 122 atoms create_atoms CPU = 0.000152111 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.83709 4.1773 4.67036 Created 122 atoms create_atoms CPU = 4.29153e-05 secs 122 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 24 3 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 236 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -351.34119 0 -351.34119 3794.5652 33 0 -356.86729 0 -356.86729 -7705.7551 Loop time of 0.008708 on 1 procs for 33 steps with 236 atoms 114.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -351.341193562 -356.866953601 -356.867289304 Force two-norm initial, final = 12.0073 0.0628138 Force max component initial, final = 3.90336 0.018853 Final line search alpha, max atom move = 1 0.018853 Iterations, force evaluations = 33 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0079052 | 0.0079052 | 0.0079052 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003066 | | | 3.52 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1627 ave 1627 max 1627 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: 13488 ave 13488 max 13488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13488 Ave neighs/atom = 57.1525 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -356.86729 0 -356.86729 -7705.7551 2807.4945 38 0 -356.92938 0 -356.92938 861.4629 2788.2751 Loop time of 0.00114799 on 1 procs for 5 steps with 236 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -356.867289304 -356.92924168 -356.929378705 Force two-norm initial, final = 25.09 0.0925238 Force max component initial, final = 19.2664 0.0353493 Final line search alpha, max atom move = 0.00143533 5.07378e-05 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 82.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 4.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001526 | | | 13.29 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1627 ave 1627 max 1627 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: 13560 ave 13560 max 13560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13560 Ave neighs/atom = 57.4576 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 3 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.537 | 4.537 | 4.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -356.92938 0 -356.92938 861.4629 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1627 ave 1627 max 1627 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: 13560 ave 13560 max 13560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13560 Ave neighs/atom = 57.4576 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) = 4.537 | 4.537 | 4.537 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 -356.92938 -356.92938 6.368343 62.665177 6.986874 861.4629 861.4629 -18.761564 2623.4083 -20.258011 2.3268973 281.02884 Loop time of 9.53674e-07 on 1 procs for 0 steps with 236 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 236 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1627 ave 1627 max 1627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6780 ave 6780 max 6780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13560 ave 13560 max 13560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13560 Ave neighs/atom = 57.4576 Neighbor list builds = 0 Dangerous builds = 0 236 -356.929378704783 eV 2.32689727927573 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00