LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -49.0581 0) to (49.0541 49.0581 4.07372) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75117 5.75117 4.07372 Created 582 atoms create_atoms CPU = 0.000329971 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75117 5.75117 4.07372 Created 582 atoms create_atoms CPU = 0.000164986 secs 582 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 11 22 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1144 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 11 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 5.444 | 5.444 | 5.444 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3480.1558 0 -3480.1558 1554.2724 351 0 -3502.9002 0 -3502.9002 -5256.7158 Loop time of 4.80479 on 1 procs for 351 steps with 1144 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3480.15577345 -3502.90016445 -3502.90016445 Force two-norm initial, final = 22.4888 1.08435e-06 Force max component initial, final = 4.62494 1.99192e-07 Final line search alpha, max atom move = 1 1.99192e-07 Iterations, force evaluations = 351 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7225 | 4.7225 | 4.7225 | 0.0 | 98.29 Neigh | 0.024249 | 0.024249 | 0.024249 | 0.0 | 0.50 Comm | 0.039549 | 0.039549 | 0.039549 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01849 | | | 0.38 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9725 ave 9725 max 9725 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: 226404 ave 226404 max 226404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226404 Ave neighs/atom = 197.906 Neighbor list builds = 4 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 : 351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.451 | 5.451 | 5.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 351 0 -3502.9002 0 -3502.9002 -5256.7158 19606.812 1029 0 -3503.0678 0 -3503.0678 -1932.0594 19471.31 Loop time of 9.5055 on 1 procs for 678 steps with 1144 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3502.90016445 -3503.06775228 -3503.06775228 Force two-norm initial, final = 67.5554 0.000498714 Force max component initial, final = 51.7377 0.000497372 Final line search alpha, max atom move = 1 0.000497372 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2086 | 9.2086 | 9.2086 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07198 | 0.07198 | 0.07198 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.225 | | | 2.37 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10100 ave 10100 max 10100 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: 226448 ave 226448 max 226448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226448 Ave neighs/atom = 197.944 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 11 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 5.589 | 5.589 | 5.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3503.0678 0 -3503.0678 -1932.0594 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1144 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 | | 1.192e-06 | | |100.00 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10124 ave 10124 max 10124 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: 226832 ave 226832 max 226832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226832 Ave neighs/atom = 198.28 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.589 | 5.589 | 5.589 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 -3503.0678 -3503.0678 48.865438 98.116272 4.061181 -1932.0594 -1932.0594 0.040768395 -5796.2169 -0.0021063278 2.6011624 188.4748 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10124 ave 10124 max 10124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113416 ave 113416 max 113416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226832 ave 226832 max 226832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226832 Ave neighs/atom = 198.28 Neighbor list builds = 0 Dangerous builds = 0 1144 -3666.76890581249 eV 2.60116239948268 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14