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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 -63.8076 0) to (39.0715 63.8076 9.92417) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.30186 6.17453 6.61611 Created 1492 atoms create_atoms CPU = 0.000689983 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.30186 6.17453 6.61611 Created 1492 atoms create_atoms CPU = 0.00058198 secs 1492 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 10 33 3 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.09 | 6.09 | 6.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9822.0134 0 -9822.0134 8114.7421 64 0 -9894.4944 0 -9894.4944 -1404.0005 Loop time of 1.01093 on 1 procs for 64 steps with 2952 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 = -9822.01337434 -9894.48607847 -9894.49442766 Force two-norm initial, final = 91.3751 0.291765 Force max component initial, final = 14.7656 0.0630806 Final line search alpha, max atom move = 1 0.0630806 Iterations, force evaluations = 64 115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98402 | 0.98402 | 0.98402 | 0.0 | 97.34 Neigh | 0.012398 | 0.012398 | 0.012398 | 0.0 | 1.23 Comm | 0.0069387 | 0.0069387 | 0.0069387 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007575 | | | 0.75 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9084 ave 9084 max 9084 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: 391704 ave 391704 max 391704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391704 Ave neighs/atom = 132.691 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.09 | 6.09 | 6.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -9894.4944 0 -9894.4944 -1404.0005 49483.054 66 0 -9894.5235 0 -9894.5235 -303.14958 49427.783 Loop time of 0.0300791 on 1 procs for 2 steps with 2952 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9894.49442766 -9894.52273666 -9894.52354945 Force two-norm initial, final = 62.6753 0.298128 Force max component initial, final = 57.6779 0.0599433 Final line search alpha, max atom move = 0.00013307 7.97667e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029047 | 0.029047 | 0.029047 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000813 | | | 2.70 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9109 ave 9109 max 9109 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: 392048 ave 392048 max 392048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392048 Ave neighs/atom = 132.808 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.228 | 6.228 | 6.228 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9894.5235 0 -9894.5235 -303.14958 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9111 ave 9111 max 9111 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: 392100 ave 392100 max 392100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392100 Ave neighs/atom = 132.825 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) = 6.228 | 6.228 | 6.228 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 -9894.5235 -9894.5235 39.06407 127.6151 9.9149737 -303.14958 -303.14958 -1.5957504 -907.33446 -0.51853797 2.6222101 1302.5799 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9111 ave 9111 max 9111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 196050 ave 196050 max 196050 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 392100 ave 392100 max 392100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392100 Ave neighs/atom = 132.825 Neighbor list builds = 0 Dangerous builds = 0 2952 -9894.5235494181 eV 2.62221008126079 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01