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 = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -33.4008 0) to (11.8079 33.4008 4.05009) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8621 4.91146 4.05009 Created 138 atoms create_atoms CPU = 0.000252962 secs 138 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8621 4.91146 4.05009 Created 138 atoms create_atoms CPU = 0.000113964 secs 138 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 2 12 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 2 atoms, new total = 274 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 2 12 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) = 4.93 | 4.93 | 4.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1035.5874 0 -1035.5874 92769.949 252 0 -1140.3847 0 -1140.3847 21627.527 Loop time of 1.95343 on 1 procs for 252 steps with 274 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1035.58744554 -1140.38364355 -1140.38469385 Force two-norm initial, final = 169.553 0.142782 Force max component initial, final = 36.899 0.0327404 Final line search alpha, max atom move = 1 0.0327404 Iterations, force evaluations = 252 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9024 | 1.9024 | 1.9024 | 0.0 | 97.39 Neigh | 0.023304 | 0.023304 | 0.023304 | 0.0 | 1.19 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005926 | | | 0.30 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7594 ave 7594 max 7594 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: 165672 ave 165672 max 165672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165672 Ave neighs/atom = 604.642 Neighbor list builds = 7 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 : 252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.93 | 4.93 | 4.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252 0 -1140.3847 0 -1140.3847 21627.527 3194.672 276 0 -1142.2416 0 -1142.2416 -5449.6404 3241.8581 Loop time of 0.0932271 on 1 procs for 24 steps with 274 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1140.38469385 -1142.24106485 -1142.24162443 Force two-norm initial, final = 157.877 1.40831 Force max component initial, final = 157.321 0.78403 Final line search alpha, max atom move = 0.000697668 0.000546993 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09011 | 0.09011 | 0.09011 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00222 | | | 2.38 Nlocal: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7608 ave 7608 max 7608 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: 165532 ave 165532 max 165532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165532 Ave neighs/atom = 604.131 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 2 12 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) = 5.068 | 5.068 | 5.068 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1142.2416 0 -1142.2416 -5449.6404 Loop time of 9.53674e-07 on 1 procs for 0 steps with 274 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: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7629 ave 7629 max 7629 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: 164348 ave 164348 max 164348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164348 Ave neighs/atom = 599.81 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) = 5.068 | 5.068 | 5.068 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 -1142.2416 -1142.2416 11.710276 66.801579 4.1441948 -5449.6404 -5449.6404 384.27478 -16635.308 -97.887699 2.3149488 1855.344 Loop time of 9.53674e-07 on 1 procs for 0 steps with 274 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: 274 ave 274 max 274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7629 ave 7629 max 7629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 82174 ave 82174 max 82174 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 164348 ave 164348 max 164348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164348 Ave neighs/atom = 599.81 Neighbor list builds = 0 Dangerous builds = 0 274 -1142.2416244337 eV 2.31494882135367 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02