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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 -37.883 0) to (13.3927 37.883 4.03804) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.87006 4.30456 4.03804 Created 178 atoms create_atoms CPU = 0.000167131 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.87006 4.30456 4.03804 Created 178 atoms create_atoms CPU = 7.20024e-05 secs 178 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 348 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.456 | 4.456 | 4.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1417.4079 0 -1417.4079 4462.9017 50 0 -1427.1366 0 -1427.1366 -9619.3257 Loop time of 0.0950601 on 1 procs for 50 steps with 348 atoms 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1417.40791599 -1427.13528336 -1427.13655645 Force two-norm initial, final = 24.2664 0.126994 Force max component initial, final = 8.65683 0.0430832 Final line search alpha, max atom move = 1 0.0430832 Iterations, force evaluations = 50 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091089 | 0.091089 | 0.091089 | 0.0 | 95.82 Neigh | 0.001121 | 0.001121 | 0.001121 | 0.0 | 1.18 Comm | 0.0019517 | 0.0019517 | 0.0019517 | 0.0 | 2.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008979 | | | 0.94 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3962 ave 3962 max 3962 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: 47320 ave 47320 max 47320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47320 Ave neighs/atom = 135.977 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -1427.1366 0 -1427.1366 -9619.3257 4097.4331 54 0 -1427.1962 0 -1427.1962 -1581.3705 4078.322 Loop time of 0.00804591 on 1 procs for 4 steps with 348 atoms 124.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1427.13655645 -1427.19583012 -1427.19617224 Force two-norm initial, final = 34.066 0.207159 Force max component initial, final = 28.2512 0.107074 Final line search alpha, max atom move = 0.000686286 7.34837e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0074832 | 0.0074832 | 0.0074832 | 0.0 | 93.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004282 | | | 5.32 Nlocal: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3987 ave 3987 max 3987 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: 47216 ave 47216 max 47216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47216 Ave neighs/atom = 135.678 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.595 | 4.595 | 4.595 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1427.1962 0 -1427.1962 -1581.3705 Loop time of 2.14577e-06 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3987 ave 3987 max 3987 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: 47284 ave 47284 max 47284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47284 Ave neighs/atom = 135.874 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) = 4.595 | 4.595 | 4.595 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 -1427.1962 -1427.1962 13.373419 75.766034 4.0249872 -1581.3705 -1581.3705 -42.003974 -4661.7508 -40.356636 2.2702957 282.39566 Loop time of 9.53674e-07 on 1 procs for 0 steps with 348 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: 348 ave 348 max 348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3987 ave 3987 max 3987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23642 ave 23642 max 23642 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47284 ave 47284 max 47284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47284 Ave neighs/atom = 135.874 Neighbor list builds = 0 Dangerous builds = 0 348 -1427.19617224327 eV 2.27029568694511 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00