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 = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -80.5597 0) to (46.5087 80.5597 7.29315) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.86194 6.16271 7.29315 Created 1465 atoms create_atoms CPU = 0.000823021 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.86194 6.16271 7.29315 Created 1465 atoms create_atoms CPU = 0.000693798 secs 1465 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 36 2 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2904 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 ghost atom cutoff = 9 binsize = 4.5, bins = 11 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 10.88 | 10.88 | 10.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10793.152 0 -10793.152 603.12194 60 0 -10814.453 0 -10814.453 -1842.0641 Loop time of 1.73792 on 1 procs for 60 steps with 2904 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 = -10793.1519141 -10814.4435881 -10814.4533643 Force two-norm initial, final = 25.2073 0.182446 Force max component initial, final = 5.36248 0.0399476 Final line search alpha, max atom move = 1 0.0399476 Iterations, force evaluations = 60 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6791 | 1.6791 | 1.6791 | 0.0 | 96.61 Neigh | 0.042436 | 0.042436 | 0.042436 | 0.0 | 2.44 Comm | 0.0096583 | 0.0096583 | 0.0096583 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006749 | | | 0.39 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13004 ave 13004 max 13004 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: 498832 ave 498832 max 498832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498832 Ave neighs/atom = 171.774 Neighbor list builds = 3 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 : 60 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.88 | 10.88 | 10.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60 0 -10814.453 0 -10814.453 -1842.0641 54650.832 63 0 -10814.546 0 -10814.546 -471.5027 54459.225 Loop time of 0.095212 on 1 procs for 3 steps with 2904 atoms 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10814.4533643 -10814.5448711 -10814.546155 Force two-norm initial, final = 72.3159 0.194217 Force max component initial, final = 55.69 0.0421293 Final line search alpha, max atom move = 0.000328474 1.38384e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093561 | 0.093561 | 0.093561 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001277 | | | 1.34 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12959 ave 12959 max 12959 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: 498892 ave 498892 max 498892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498892 Ave neighs/atom = 171.795 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 11 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 10.39 | 10.39 | 10.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10814.546 0 -10814.546 -471.5027 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2904 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 | | 2.146e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 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: 500302 ave 500302 max 500302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500302 Ave neighs/atom = 172.28 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) = 10.39 | 10.39 | 10.39 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 -10814.546 -10814.546 46.396032 161.1193 7.2852263 -471.5027 -471.5027 -0.32959836 -1414.0487 -0.12975917 2.7145884 1788.8169 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2904 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 | | 1.907e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12993 ave 12993 max 12993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 250151 ave 250151 max 250151 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 500302 ave 500302 max 500302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500302 Ave neighs/atom = 172.28 Neighbor list builds = 0 Dangerous builds = 0 2904 -10814.5461550354 eV 2.71458844986148 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02