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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -29.985 0) to (14.9912 29.985 2.57097) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.52734 3.52734 2.57097 Created 274 atoms create_atoms CPU = 0.000154972 secs 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.52734 3.52734 2.57097 Created 274 atoms create_atoms CPU = 6.50883e-05 secs 274 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 14 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 534 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 6.202 | 6.202 | 6.202 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1591.9781 0 1591.9781 18881723 1 0 1591.9781 0 1591.9781 18881723 Loop time of 0.511204 on 1 procs for 1 steps with 534 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1591.97811839 1591.97811839 1591.97811839 Force two-norm initial, final = 132.849 132.849 Force max component initial, final = 25.9971 25.9971 Final line search alpha, max atom move = 4.47801e-13 1.16415e-11 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50794 | 0.50794 | 0.50794 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026214 | 0.0026214 | 0.0026214 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006461 | | | 0.13 Nlocal: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12613 ave 12613 max 12613 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: 401940 ave 401940 max 401940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401940 Ave neighs/atom = 752.697 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.202 | 6.202 | 6.202 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 1591.9781 0 1591.9781 18881723 2311.3635 2 0 1591.9781 0 1591.9781 18881723 2311.3635 Loop time of 0.546491 on 1 procs for 1 steps with 534 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 1591.97811839 1591.97811839 1591.97811839 Force two-norm initial, final = 38605 38605 Force max component initial, final = 27322.6 27322.6 Final line search alpha, max atom move = 4.26077e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53746 | 0.53746 | 0.53746 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025408 | 0.0025408 | 0.0025408 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006495 | | | 1.19 Nlocal: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12613 ave 12613 max 12613 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: 401940 ave 401940 max 401940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401940 Ave neighs/atom = 752.697 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 6.34 | 6.34 | 6.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1591.9781 0 1591.9781 18881723 Loop time of 9.53674e-07 on 1 procs for 0 steps with 534 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: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12613 ave 12613 max 12613 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: 401940 ave 401940 max 401940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401940 Ave neighs/atom = 752.697 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) = 6.34 | 6.34 | 6.34 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 1591.9781 1591.9781 14.991215 59.970001 2.5709721 18881723 18881723 18904742 18801132 18939296 1.4646926 245.81291 Loop time of 9.53674e-07 on 1 procs for 0 steps with 534 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: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12613 ave 12613 max 12613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 200970 ave 200970 max 200970 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401940 ave 401940 max 401940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401940 Ave neighs/atom = 752.697 Neighbor list builds = 0 Dangerous builds = 0 534 1591.97811838609 eV 1.46469255909225 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01