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 -43.5916 0) to (21.7938 43.5916 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.26056 5.26056 4.047 Created 233 atoms create_atoms CPU = 0.000163078 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.26056 5.26056 4.047 Created 233 atoms create_atoms CPU = 6.69956e-05 secs 233 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 = 7 25 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 8 atoms, new total = 458 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 = 7 25 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) = 10.94 | 10.94 | 10.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1519.3074 0 -1519.3074 4230.6461 319 0 -1532.977 0 -1532.977 -4547.6987 Loop time of 4.58688 on 1 procs for 319 steps with 458 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1519.30740585 -1532.97698798 -1532.97698798 Force two-norm initial, final = 21.2895 5.33328e-06 Force max component initial, final = 5.23221 1.58224e-06 Final line search alpha, max atom move = 1 1.58224e-06 Iterations, force evaluations = 319 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5628 | 4.5628 | 4.5628 | 0.0 | 99.48 Neigh | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.03 Comm | 0.012906 | 0.012906 | 0.012906 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009792 | | | 0.21 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3463 ave 3463 max 3463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38940 ave 38940 max 38940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38940 Ave neighs/atom = 85.0218 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 : 319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.94 | 10.94 | 10.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 319 0 -1532.977 0 -1532.977 -4547.6987 7689.4943 1283 0 -1533.039 0 -1533.039 -381.84385 7647.6039 Loop time of 14.5411 on 1 procs for 964 steps with 458 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 = -1532.97698798 -1533.03900928 -1533.03900928 Force two-norm initial, final = 31.7175 0.000165621 Force max component initial, final = 23.8466 0.000129149 Final line search alpha, max atom move = 1 0.000129149 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.376 | 14.376 | 14.376 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03737 | 0.03737 | 0.03737 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1273 | | | 0.88 Nlocal: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3502 ave 3502 max 3502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19504 ave 19504 max 19504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39008 ave 39008 max 39008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39008 Ave neighs/atom = 85.1703 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 = 7 25 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) = 9.813 | 9.813 | 9.813 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1533.039 0 -1533.039 -381.84385 Loop time of 1.19209e-06 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3601 ave 3601 max 3601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39036 ave 39036 max 39036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39036 Ave neighs/atom = 85.2314 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) = 9.813 | 9.813 | 9.813 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 -1533.039 -1533.039 21.745095 87.183132 4.0339601 -381.84385 -381.84385 0.0032296822 -1145.5617 0.026969498 2.3971869 405.72361 Loop time of 9.53674e-07 on 1 procs for 0 steps with 458 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3601 ave 3601 max 3601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39036 ave 39036 max 39036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39036 Ave neighs/atom = 85.2314 Neighbor list builds = 0 Dangerous builds = 0 458 -1533.03900928374 eV 2.39718694870987 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19