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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -50.6906 0) to (25.3437 50.6906 3.1435) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.28894 4.28894 3.1435 Created 261 atoms create_atoms CPU = 0.000212908 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.28894 4.28894 3.1435 Created 261 atoms create_atoms CPU = 8.58307e-05 secs 261 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 6 21 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 515 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 4.939 | 4.939 | 4.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3323.1275 0 -3323.1275 35069.44 74 0 -3430.5314 0 -3430.5314 -15360.855 Loop time of 0.442204 on 1 procs for 74 steps with 515 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3323.12753311 -3430.5282961 -3430.5313657 Force two-norm initial, final = 210.975 0.299311 Force max component initial, final = 87.1512 0.0584055 Final line search alpha, max atom move = 0.936791 0.0547138 Iterations, force evaluations = 74 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42708 | 0.42708 | 0.42708 | 0.0 | 96.58 Neigh | 0.0067198 | 0.0067198 | 0.0067198 | 0.0 | 1.52 Comm | 0.0062227 | 0.0062227 | 0.0062227 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002183 | | | 0.49 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7613 ave 7613 max 7613 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: 141368 ave 141368 max 141368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141368 Ave neighs/atom = 274.501 Neighbor list builds = 2 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 : 74 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.939 | 4.939 | 4.939 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74 0 -3430.5314 0 -3430.5314 -15360.855 8076.8272 106 0 -3434.1412 0 -3434.1412 25817.452 7953.8721 Loop time of 0.126624 on 1 procs for 32 steps with 515 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3430.5313657 -3434.13931037 -3434.14115337 Force two-norm initial, final = 238.559 2.44359 Force max component initial, final = 238.11 0.435132 Final line search alpha, max atom move = 0.000113046 4.91899e-05 Iterations, force evaluations = 32 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12099 | 0.12099 | 0.12099 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004266 | | | 3.37 Nlocal: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 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: 141122 ave 141122 max 141122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141122 Ave neighs/atom = 274.023 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3434.1412 0 -3434.1412 25817.452 Loop time of 9.53674e-07 on 1 procs for 0 steps with 515 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: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8293 ave 8293 max 8293 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: 140584 ave 140584 max 140584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140584 Ave neighs/atom = 272.979 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) = 5.081 | 5.081 | 5.081 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 -3434.1412 -3434.1412 25.715982 101.38113 3.0508327 25817.452 25817.452 58.292224 77311.225 82.83786 2.5462024 362.60742 Loop time of 9.53674e-07 on 1 procs for 0 steps with 515 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: 515 ave 515 max 515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8293 ave 8293 max 8293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70292 ave 70292 max 70292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140584 ave 140584 max 140584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140584 Ave neighs/atom = 272.979 Neighbor list builds = 0 Dangerous builds = 0 515 -3434.14115337471 eV 2.546202382641 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00