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 = 3.15015 3.15015 3.15015 Created orthogonal box = (0 -49.6118 0) to (30.379 49.6118 7.71627) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.89984 4.80084 5.14418 Created 746 atoms create_atoms CPU = 0.000412941 secs 746 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.89984 4.80084 5.14418 Created 746 atoms create_atoms CPU = 0.000287056 secs 746 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 25 2 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1478 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 5.522 | 5.522 | 5.522 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9805.0073 0 -9805.0073 25965.702 46 0 -10012.412 0 -10012.412 -2422.3936 Loop time of 0.384224 on 1 procs for 46 steps with 1478 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9805.0073093 -10012.4024148 -10012.4122858 Force two-norm initial, final = 234.167 0.396892 Force max component initial, final = 41.2897 0.12392 Final line search alpha, max atom move = 1 0.12392 Iterations, force evaluations = 46 81 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37729 | 0.37729 | 0.37729 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041051 | 0.0041051 | 0.0041051 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002826 | | | 0.74 Nlocal: 1478 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6889 ave 6889 max 6889 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: 200286 ave 200286 max 200286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200286 Ave neighs/atom = 135.512 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.522 | 5.522 | 5.522 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -10012.412 0 -10012.412 -2422.3936 23259.245 48 0 -10012.467 0 -10012.467 1607.951 23223.012 Loop time of 0.0240872 on 1 procs for 2 steps with 1478 atoms 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10012.4122858 -10012.4666173 -10012.4671682 Force two-norm initial, final = 96.8892 0.408317 Force max component initial, final = 75.7582 0.123439 Final line search alpha, max atom move = 0.000219174 2.70546e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02321 | 0.02321 | 0.02321 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006588 | | | 2.73 Nlocal: 1478 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6852 ave 6852 max 6852 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: 201954 ave 201954 max 201954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201954 Ave neighs/atom = 136.64 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 5.66 | 5.66 | 5.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10012.467 0 -10012.467 1607.951 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1478 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: 1478 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6861 ave 6861 max 6861 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: 202014 ave 202014 max 202014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202014 Ave neighs/atom = 136.681 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) = 5.66 | 5.66 | 5.66 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 -10012.467 -10012.467 30.348786 99.22363 7.7119129 1607.951 1607.951 -1.0466779 4827.8536 -2.953803 2.4494581 1119.4985 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1478 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: 1478 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6861 ave 6861 max 6861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101007 ave 101007 max 101007 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 202014 ave 202014 max 202014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 202014 Ave neighs/atom = 136.681 Neighbor list builds = 0 Dangerous builds = 0 1478 -10012.4657586299 eV 2.44945813553721 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00