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 = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -37.6272 0) to (26.6044 37.6272 4.05714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.94966 4.81242 4.05714 Created 345 atoms create_atoms CPU = 0.000372887 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.94966 4.81242 4.05714 Created 345 atoms create_atoms CPU = 0.000247002 secs 345 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 15 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 690 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.393 | 5.393 | 5.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2703.2228 0 -2703.2228 49938.221 246 0 -2839.2703 0 -2839.2703 10912.92 Loop time of 2.90866 on 1 procs for 246 steps with 690 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2703.22280655 -2839.26776696 -2839.27026627 Force two-norm initial, final = 163.216 0.219427 Force max component initial, final = 42.5001 0.059093 Final line search alpha, max atom move = 0.756755 0.0447189 Iterations, force evaluations = 246 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8329 | 2.8329 | 2.8329 | 0.0 | 97.40 Neigh | 0.035211 | 0.035211 | 0.035211 | 0.0 | 1.21 Comm | 0.030041 | 0.030041 | 0.030041 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01047 | | | 0.36 Nlocal: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9486 ave 9486 max 9486 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: 267720 ave 267720 max 267720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267720 Ave neighs/atom = 388 Neighbor list builds = 6 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 : 246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.397 | 5.397 | 5.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 246 0 -2839.2703 0 -2839.2703 10912.92 8122.8064 263 0 -2841.3877 0 -2841.3877 -12403.236 8231.5528 Loop time of 0.103307 on 1 procs for 17 steps with 690 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2839.27026627 -2841.38763905 -2841.38770943 Force two-norm initial, final = 276.527 1.30631 Force max component initial, final = 275.968 0.845874 Final line search alpha, max atom move = 0.00158651 0.00134199 Iterations, force evaluations = 17 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099952 | 0.099952 | 0.099952 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002468 | | | 2.39 Nlocal: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9475 ave 9475 max 9475 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: 268092 ave 268092 max 268092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268092 Ave neighs/atom = 388.539 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 6 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.535 | 5.535 | 5.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2841.3877 0 -2841.3877 -12403.236 Loop time of 9.53674e-07 on 1 procs for 0 steps with 690 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: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 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: 261612 ave 261612 max 261612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261612 Ave neighs/atom = 379.148 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) = 5.535 | 5.535 | 5.535 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 -2841.3877 -2841.3877 26.545047 75.254449 4.1206533 -12403.236 -12403.236 164.27214 -37475.968 101.98749 2.2982868 3005.9723 Loop time of 2.14577e-06 on 1 procs for 0 steps with 690 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: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9481 ave 9481 max 9481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130806 ave 130806 max 130806 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261612 ave 261612 max 261612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261612 Ave neighs/atom = 379.148 Neighbor list builds = 0 Dangerous builds = 0 690 -2841.38770943064 eV 2.29828679633976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03