LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -49.4406 0) to (49.4365 49.4406 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64041 5.64041 4.05 Created 597 atoms create_atoms CPU = 0.00031805 secs 597 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64041 5.64041 4.05 Created 597 atoms create_atoms CPU = 0.0202 secs 597 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 ghost atom cutoff = 7 binsize = 3.5, bins = 15 29 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 22 atoms, new total = 1172 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 ghost atom cutoff = 7 binsize = 3.5, bins = 15 29 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3896.5522 0 -3896.5522 3854.5292 325 0 -3921.3139 0 -3921.3139 -6193.3897 Loop time of 9.87883 on 1 procs for 325 steps with 1172 atoms 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3896.55222178 -3921.31388068 -3921.31388068 Force two-norm initial, final = 32.8729 1.42043e-05 Force max component initial, final = 6.82827 2.95699e-06 Final line search alpha, max atom move = 1 2.95699e-06 Iterations, force evaluations = 325 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8094 | 9.8094 | 9.8094 | 0.0 | 99.30 Neigh | 0.0031221 | 0.0031221 | 0.0031221 | 0.0 | 0.03 Comm | 0.045013 | 0.045013 | 0.045013 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02126 | | | 0.22 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6499 ave 6499 max 6499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46061 ave 46061 max 46061 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92122 ave 92122 max 92122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92122 Ave neighs/atom = 78.6024 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 : 325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.35 | 12.35 | 12.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 325 0 -3921.3139 0 -3921.3139 -6193.3897 19797.783 1325 0 -3921.4991 0 -3921.4991 -1944.602 19683.375 Loop time of 30.7167 on 1 procs for 1000 steps with 1172 atoms 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3921.31388068 -3921.49910258 -3921.49910258 Force two-norm initial, final = 85.0687 0.00979845 Force max component initial, final = 66.9641 0.00931056 Final line search alpha, max atom move = 0.259378 0.00241495 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.289 | 30.289 | 30.289 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070007 | 0.070007 | 0.070007 | 0.0 | 0.23 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3577 | | | 1.16 Nlocal: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6235 ave 6235 max 6235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45972 ave 45972 max 45972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91944 ave 91944 max 91944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91944 Ave neighs/atom = 78.4505 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 15 29 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.24 | 11.24 | 11.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3921.4991 0 -3921.4991 -1944.602 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6368 ave 6368 max 6368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46788 ave 46788 max 46788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93576 ave 93576 max 93576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93576 Ave neighs/atom = 79.843 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.24 | 11.24 | 11.24 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 -3921.4991 -3921.4991 49.370813 98.881173 4.031955 -1944.602 -1944.602 -0.14724611 -5832.9043 -0.75447937 2.48762 660.39021 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1172 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: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6368 ave 6368 max 6368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46788 ave 46788 max 46788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93576 ave 93576 max 93576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93576 Ave neighs/atom = 79.843 Neighbor list builds = 0 Dangerous builds = 0 1172 -3921.49910258442 eV 2.48761995267282 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40