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 -72.0588 0) to (72.0548 72.0588 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.68255 5.68255 4.047 Created 1270 atoms create_atoms CPU = 0.000324011 secs 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.68255 5.68255 4.047 Created 1270 atoms create_atoms CPU = 0.000262022 secs 1270 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 = 21 41 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 26 atoms, new total = 2514 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 = 21 41 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) = 16.37 | 16.37 | 16.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8385.5378 0 -8385.5378 1834.9669 288 0 -8427.3366 0 -8427.3366 -4447.1147 Loop time of 19.0124 on 1 procs for 288 steps with 2514 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8385.53780332 -8427.3365555 -8427.3365555 Force two-norm initial, final = 33.6809 1.71998e-05 Force max component initial, final = 5.71308 3.49882e-06 Final line search alpha, max atom move = 1 3.49882e-06 Iterations, force evaluations = 288 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.952 | 18.952 | 18.952 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034775 | 0.034775 | 0.034775 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02573 | | | 0.14 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12321 ave 12321 max 12321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107412 ave 107412 max 107412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214824 ave 214824 max 214824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214824 Ave neighs/atom = 85.4511 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 : 288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.37 | 16.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 288 0 -8427.3366 0 -8427.3366 -4447.1147 42025.522 893 0 -8427.6297 0 -8427.6297 -686.86321 41821.477 Loop time of 41.4685 on 1 procs for 605 steps with 2514 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8427.3365555 -8427.629728 -8427.629728 Force two-norm initial, final = 159.205 0.00049091 Force max component initial, final = 129.617 0.000333628 Final line search alpha, max atom move = 1 0.000333628 Iterations, force evaluations = 605 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.143 | 41.143 | 41.143 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072428 | 0.072428 | 0.072428 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2528 | | | 0.61 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107420 ave 107420 max 107420 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214840 ave 214840 max 214840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214840 Ave neighs/atom = 85.4574 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 = 21 41 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) = 15.25 | 15.25 | 15.25 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8427.6297 0 -8427.6297 -686.86321 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13046 ave 13046 max 13046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107514 ave 107514 max 107514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215028 ave 215028 max 215028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215028 Ave neighs/atom = 85.5322 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) = 15.25 | 15.25 | 15.25 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 -8427.6297 -8427.6297 71.964173 144.11765 4.0324209 -686.86321 -686.86321 0.0089565498 -2060.6113 0.012735196 2.4423083 707.25295 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13046 ave 13046 max 13046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107514 ave 107514 max 107514 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215028 ave 215028 max 215028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215028 Ave neighs/atom = 85.5322 Neighbor list builds = 0 Dangerous builds = 0 2514 -8427.62972799819 eV 2.44230832432727 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:00