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 -37.4501 0) to (26.4792 37.4501 4.03804) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92636 4.78976 4.03804 Created 346 atoms create_atoms CPU = 0.000373125 secs 346 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92636 4.78976 4.03804 Created 346 atoms create_atoms CPU = 0.000231028 secs 346 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 = 8 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 4 atoms, new total = 688 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 = 8 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) = 4.54 | 4.54 | 4.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2732.8004 0 -2732.8004 47085.691 72 0 -2823.7599 0 -2823.7599 2655.3116 Loop time of 0.299656 on 1 procs for 72 steps with 688 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2732.80037062 -2823.75733633 -2823.75989989 Force two-norm initial, final = 215.268 0.169939 Force max component initial, final = 62.792 0.025981 Final line search alpha, max atom move = 1 0.025981 Iterations, force evaluations = 72 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28978 | 0.28978 | 0.28978 | 0.0 | 96.71 Neigh | 0.002836 | 0.002836 | 0.002836 | 0.0 | 0.95 Comm | 0.0045338 | 0.0045338 | 0.0045338 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002502 | | | 0.84 Nlocal: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682 ave 5682 max 5682 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: 94864 ave 94864 max 94864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94864 Ave neighs/atom = 137.884 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.54 | 4.54 | 4.54 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -2823.7599 0 -2823.7599 2655.3116 8008.6263 74 0 -2823.774 0 -2823.774 650.84448 8017.8818 Loop time of 0.0102029 on 1 procs for 2 steps with 688 atoms 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2823.75989989 -2823.77236029 -2823.77396048 Force two-norm initial, final = 21.3174 0.243319 Force max component initial, final = 21.0149 0.121991 Final line search alpha, max atom move = 0.000240541 2.93437e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0096502 | 0.0096502 | 0.0096502 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004196 | | | 4.11 Nlocal: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5682 ave 5682 max 5682 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: 94844 ave 94844 max 94844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94844 Ave neighs/atom = 137.855 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 = 8 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) = 4.677 | 4.677 | 4.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2823.774 0 -2823.774 650.84448 Loop time of 9.53674e-07 on 1 procs for 0 steps with 688 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: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 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: 94820 ave 94820 max 94820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94820 Ave neighs/atom = 137.82 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) = 4.677 | 4.677 | 4.677 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 -2823.774 -2823.774 26.515848 74.900173 4.0371167 650.84448 650.84448 -24.410578 1998.7326 -21.788594 2.2458335 411.84263 Loop time of 9.53674e-07 on 1 procs for 0 steps with 688 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: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47410 ave 47410 max 47410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94820 ave 94820 max 94820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94820 Ave neighs/atom = 137.82 Neighbor list builds = 0 Dangerous builds = 0 688 -2823.77396048108 eV 2.24583346937021 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00