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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -39.601 0) to (8.08278 39.601 8.85424) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84967 5.27965 5.90283 Created 242 atoms create_atoms CPU = 0.000308037 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84967 5.27965 5.90283 Created 242 atoms create_atoms CPU = 0.000145912 secs 242 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 3 29 4 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 470 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 3 29 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.442 | 4.442 | 4.442 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1646.064 0 -1646.064 -2906.6623 18 0 -1657.3063 0 -1657.3063 -18365.858 Loop time of 0.074964 on 1 procs for 18 steps with 470 atoms 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -1646.06396174 -1657.30625509 -1657.30625509 Force two-norm initial, final = 16.1963 0.556333 Force max component initial, final = 6.44591 0.0721746 Final line search alpha, max atom move = 2.90367e-08 2.09571e-09 Iterations, force evaluations = 18 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072989 | 0.072989 | 0.072989 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007594 | | | 1.01 Nlocal: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2384 ave 2384 max 2384 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: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 53.166 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 : 18 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.442 | 4.442 | 4.442 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18 0 -1657.3063 0 -1657.3063 -18365.858 5668.2426 25 0 -1657.5843 0 -1657.5843 -5084.1916 5611.6413 Loop time of 0.00912404 on 1 procs for 7 steps with 470 atoms 109.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1657.30625509 -1657.58329135 -1657.58434606 Force two-norm initial, final = 75.6599 0.931222 Force max component initial, final = 57.9284 0.517218 Final line search alpha, max atom move = 0.000428702 0.000221732 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0084991 | 0.0084991 | 0.0084991 | 0.0 | 93.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004942 | | | 5.42 Nlocal: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2389 ave 2389 max 2389 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: 25344 ave 25344 max 25344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25344 Ave neighs/atom = 53.9234 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 3 29 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.58 | 4.58 | 4.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1643.3058 0 1643.3058 -5084.1916 Loop time of 9.53674e-07 on 1 procs for 0 steps with 470 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: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2404 ave 2404 max 2404 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: 25376 ave 25376 max 25376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25376 Ave neighs/atom = 53.9915 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) = 4.58 | 4.58 | 4.58 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 1643.3058 -1657.5843 8.0309007 79.201993 8.8224567 -5084.1916 -5084.1916 -135.40308 -14970.031 -147.1405 2.3481503 248.60577 Loop time of 1.90735e-06 on 1 procs for 0 steps with 470 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: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2404 ave 2404 max 2404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12688 ave 12688 max 12688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25376 ave 25376 max 25376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25376 Ave neighs/atom = 53.9915 Neighbor list builds = 0 Dangerous builds = 0 470 1643.30582975551 eV 2.34815032567858 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00