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 = 3.6583 3.6583 3.6583 Created orthogonal box = (0 -41.3926 0) to (17.9219 41.3926 6.33636) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97397 5.17361 6.33636 Created 396 atoms create_atoms CPU = 0.000211954 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97397 5.17361 6.33636 Created 396 atoms create_atoms CPU = 0.000115156 secs 396 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 760 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2872.1101 0 -2872.1101 113502.89 667 0 -3082.434 0 -3082.434 -81347.883 Loop time of 3.97754 on 1 procs for 667 steps with 760 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2872.11009521 -3082.43106029 -3082.43398942 Force two-norm initial, final = 270.531 0.154139 Force max component initial, final = 50.9503 0.0190707 Final line search alpha, max atom move = 0.881704 0.0168148 Iterations, force evaluations = 667 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8391 | 3.8391 | 3.8391 | 0.0 | 96.52 Neigh | 0.06848 | 0.06848 | 0.06848 | 0.0 | 1.72 Comm | 0.044748 | 0.044748 | 0.044748 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02516 | | | 0.63 Nlocal: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5353 ave 5353 max 5353 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: 127028 ave 127028 max 127028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127028 Ave neighs/atom = 167.142 Neighbor list builds = 18 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 : 667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.992 | 4.992 | 4.992 Mbytes Step Temp E_pair E_mol TotEng Press Volume 667 0 -3082.434 0 -3082.434 -81347.883 9401.0479 704 0 -3094.0744 0 -3094.0744 -15581.076 8983.9404 Loop time of 0.135016 on 1 procs for 37 steps with 760 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3082.43398942 -3094.07244738 -3094.0744136 Force two-norm initial, final = 651.443 8.53318 Force max component initial, final = 560.898 6.78084 Final line search alpha, max atom move = 0.00121129 0.00821354 Iterations, force evaluations = 37 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12896 | 0.12896 | 0.12896 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004733 | | | 3.51 Nlocal: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360 ave 5360 max 5360 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: 127040 ave 127040 max 127040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127040 Ave neighs/atom = 167.158 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.129 | 5.129 | 5.129 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3094.0744 0 -3094.0744 -15581.076 Loop time of 1.19209e-06 on 1 procs for 0 steps with 760 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: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513 ave 5513 max 5513 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: 130120 ave 130120 max 130120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130120 Ave neighs/atom = 171.211 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) = 5.129 | 5.129 | 5.129 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 -3094.0744 -3094.0744 17.276549 82.785114 6.2814167 -15581.076 -15581.076 1165.7333 -48693.073 784.11139 2.2067109 2422.2205 Loop time of 1.19209e-06 on 1 procs for 0 steps with 760 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: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513 ave 5513 max 5513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65060 ave 65060 max 65060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130120 ave 130120 max 130120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130120 Ave neighs/atom = 171.211 Neighbor list builds = 0 Dangerous builds = 0 760 -3094.07441359617 eV 2.20671085157214 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04