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 = 4.047 4.047 4.047 Created orthogonal box = (0 -48.7364 0) to (48.7323 48.7364 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71345 5.71345 4.047 Created 582 atoms create_atoms CPU = 0.000227928 secs 582 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71345 5.71345 4.047 Created 582 atoms create_atoms CPU = 0.000116825 secs 582 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 28 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 20 atoms, new total = 1144 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 28 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) = 12.39 | 12.39 | 12.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3806.92 0 -3806.92 1857.114 396 0 -3833.5258 0 -3833.5258 -7662.1408 Loop time of 11.5096 on 1 procs for 396 steps with 1144 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 = -3806.92000384 -3833.52584087 -3833.52584087 Force two-norm initial, final = 23.8672 1.66069e-05 Force max component initial, final = 4.53331 3.65779e-06 Final line search alpha, max atom move = 1 3.65779e-06 Iterations, force evaluations = 396 783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.464 | 11.464 | 11.464 | 0.0 | 99.61 Neigh | 0.0025702 | 0.0025702 | 0.0025702 | 0.0 | 0.02 Comm | 0.024522 | 0.024522 | 0.024522 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01836 | | | 0.16 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6469 ave 6469 max 6469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48520 ave 48520 max 48520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97040 ave 97040 max 97040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97040 Ave neighs/atom = 84.8252 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 : 396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.39 | 12.39 | 12.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 396 0 -3833.5258 0 -3833.5258 -7662.1408 19223.547 1396 0 -3833.8387 0 -3833.8387 -1781.6235 19075.81 Loop time of 30.3991 on 1 procs for 1000 steps with 1144 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3833.52584087 -3833.83869833 -3833.83869833 Force two-norm initial, final = 112.62 0.00333333 Force max component initial, final = 85.807 0.00175296 Final line search alpha, max atom move = 0.407144 0.000713707 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.129 | 30.129 | 30.129 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061137 | 0.061137 | 0.061137 | 0.0 | 0.20 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2085 | | | 0.69 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6535 ave 6535 max 6535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48598 ave 48598 max 48598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97196 ave 97196 max 97196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97196 Ave neighs/atom = 84.9615 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 14 28 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) = 11.26 | 11.26 | 11.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3833.8387 0 -3833.8387 -1781.6235 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1144 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: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6749 ave 6749 max 6749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48694 ave 48694 max 48694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97388 ave 97388 max 97388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97388 Ave neighs/atom = 85.1294 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) = 11.26 | 11.26 | 11.26 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 -3833.8387 -3833.8387 48.584348 97.47275 4.0281291 -1781.6235 -1781.6235 0.1467837 -5345.1055 0.088082434 2.4390558 398.28359 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1144 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 | | 1.192e-06 | | |100.00 Nlocal: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6749 ave 6749 max 6749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48694 ave 48694 max 48694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97388 ave 97388 max 97388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97388 Ave neighs/atom = 85.1294 Neighbor list builds = 0 Dangerous builds = 0 1144 -3833.83869833087 eV 2.43905580294083 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:42