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 = 3.615 3.615 3.615 Created orthogonal box = (0 -56.9327 0) to (34.8618 56.9327 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62287 5.50927 5.90327 Created 1493 atoms create_atoms CPU = 0.000624895 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62287 5.50927 5.90327 Created 1493 atoms create_atoms CPU = 0.000534058 secs 1493 atoms in group lower Displacing atoms ... 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 27 3 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2952 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 7.05 | 7.05 | 7.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10374.894 0 -10374.894 1792.4627 29 0 -10422.16 0 -10422.16 -6683.2038 Loop time of 0.540691 on 1 procs for 29 steps with 2952 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 = -10374.8935909 -10422.1499403 -10422.1596207 Force two-norm initial, final = 47.9174 0.295162 Force max component initial, final = 8.17326 0.0466479 Final line search alpha, max atom move = 1 0.0466479 Iterations, force evaluations = 29 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52264 | 0.52264 | 0.52264 | 0.0 | 96.66 Neigh | 0.011956 | 0.011956 | 0.011956 | 0.0 | 2.21 Comm | 0.0031173 | 0.0031173 | 0.0031173 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002979 | | | 0.55 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11665 ave 11665 max 11665 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: 593988 ave 593988 max 593988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 593988 Ave neighs/atom = 201.215 Neighbor list builds = 1 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.432 | 7.432 | 7.432 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -10422.16 0 -10422.16 -6683.2038 35150.056 32 0 -10422.389 0 -10422.389 -1627.2984 35020.827 Loop time of 0.0658369 on 1 procs for 3 steps with 2952 atoms 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10422.1596207 -10422.3848246 -10422.3894009 Force two-norm initial, final = 173.612 8.79589 Force max component initial, final = 142.285 8.7641 Final line search alpha, max atom move = 4.90952e-05 0.000430275 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064322 | 0.064322 | 0.064322 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001176 | | | 1.79 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11722 ave 11722 max 11722 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: 595424 ave 595424 max 595424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595424 Ave neighs/atom = 201.702 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 7.57 | 7.57 | 7.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10422.389 0 -10422.389 -1627.2984 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11722 ave 11722 max 11722 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: 597886 ave 597886 max 597886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597886 Ave neighs/atom = 202.536 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) = 7.57 | 7.57 | 7.57 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 -10422.389 -10422.389 34.818774 113.86544 8.8332599 -1627.2984 -1627.2984 400.45595 -5313.3966 31.045427 2.309768 911.46555 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11722 ave 11722 max 11722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 298943 ave 298943 max 298943 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 597886 ave 597886 max 597886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 597886 Ave neighs/atom = 202.536 Neighbor list builds = 0 Dangerous builds = 0 2952 -10422.3894009001 eV 2.30976803474973 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00