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 -37.1226 0) to (21.4311 37.1226 4.96033) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.59237 4.41901 4.96033 Created 340 atoms create_atoms CPU = 0.000207901 secs 340 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.59237 4.41901 4.96033 Created 340 atoms create_atoms CPU = 0.000102997 secs 340 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 = 4 13 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 4 atoms, new total = 676 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 = 4 13 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) = 6.21 | 6.21 | 6.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2608.4049 0 -2608.4049 73065.43 298 0 -2820.6425 0 -2820.6425 15860.695 Loop time of 5.51762 on 1 procs for 298 steps with 676 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2608.40488057 -2820.63986501 -2820.64246394 Force two-norm initial, final = 240.976 0.227682 Force max component initial, final = 36.5336 0.0390122 Final line search alpha, max atom move = 1 0.0390122 Iterations, force evaluations = 298 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4066 | 5.4066 | 5.4066 | 0.0 | 97.99 Neigh | 0.062427 | 0.062427 | 0.062427 | 0.0 | 1.13 Comm | 0.036935 | 0.036935 | 0.036935 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01166 | | | 0.21 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10414 ave 10414 max 10414 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: 413544 ave 413544 max 413544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413544 Ave neighs/atom = 611.751 Neighbor list builds = 8 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 : 298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.21 | 6.21 | 6.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298 0 -2820.6425 0 -2820.6425 15860.695 7892.6512 316 0 -2823.2141 0 -2823.2141 -13182.592 8024.0835 Loop time of 0.231504 on 1 procs for 18 steps with 676 atoms 103.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2820.64246394 -2823.21388427 -2823.21413147 Force two-norm initial, final = 318.372 1.84814 Force max component initial, final = 312.795 1.00686 Final line search alpha, max atom move = 0.000519513 0.000523077 Iterations, force evaluations = 18 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22656 | 0.22656 | 0.22656 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003669 | | | 1.58 Nlocal: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10371 ave 10371 max 10371 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: 414124 ave 414124 max 414124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414124 Ave neighs/atom = 612.609 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 = 4 13 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) = 6.345 | 6.345 | 6.345 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2823.2141 0 -2823.2141 -13182.592 Loop time of 1.90735e-06 on 1 procs for 0 steps with 676 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: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10226 ave 10226 max 10226 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: 406818 ave 406818 max 406818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406818 Ave neighs/atom = 601.802 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) = 6.345 | 6.345 | 6.345 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 -2823.2141 -2823.2141 21.425603 74.245166 5.0442221 -13182.592 -13182.592 200.98916 -39833.471 84.706226 2.3538204 3080.6984 Loop time of 1.90735e-06 on 1 procs for 0 steps with 676 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: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10226 ave 10226 max 10226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203409 ave 203409 max 203409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 406818 ave 406818 max 406818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 406818 Ave neighs/atom = 601.802 Neighbor list builds = 0 Dangerous builds = 0 676 -2823.21413146787 eV 2.35382038383666 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05