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 = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -54.9213 0) to (22.4202 54.9213 7.7666) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.38086 4.75957 5.17773 Created 601 atoms create_atoms CPU = 0.000366926 secs 601 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.38086 4.75957 5.17773 Created 601 atoms create_atoms CPU = 0.000235081 secs 601 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 34 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 1199 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12906.717 0 -12906.717 9095.0584 63 0 -12964.071 0 -12964.071 3196.4479 Loop time of 34.2908 on 1 procs for 63 steps with 1199 atoms 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12906.7166113 -12964.0631121 -12964.0708919 Force two-norm initial, final = 42.1324 0.278055 Force max component initial, final = 8.86696 0.0490436 Final line search alpha, max atom move = 1 0.0490436 Iterations, force evaluations = 63 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.277 | 34.277 | 34.277 | 0.0 | 99.96 Neigh | 0.00863 | 0.00863 | 0.00863 | 0.0 | 0.03 Comm | 0.0028739 | 0.0028739 | 0.0028739 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002783 | | | 0.01 Nlocal: 1199 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464 ave 4464 max 4464 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: 77276 ave 77276 max 77276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77276 Ave neighs/atom = 64.4504 Neighbor list builds = 3 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -12964.071 0 -12964.071 3196.4479 19126.769 65 0 -12964.097 0 -12964.097 163.02812 19148.566 Loop time of 1.61368 on 1 procs for 2 steps with 1199 atoms 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12964.0708919 -12964.0959892 -12964.0967022 Force two-norm initial, final = 60.1788 0.285415 Force max component initial, final = 49.3626 0.0495146 Final line search alpha, max atom move = 0.00020978 1.03872e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6131 | 1.6131 | 1.6131 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004823 | | | 0.03 Nlocal: 1199 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470 ave 4470 max 4470 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: 77282 ave 77282 max 77282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77282 Ave neighs/atom = 64.4554 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 7 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.74 | 4.74 | 4.74 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12964.097 0 -12964.097 163.02812 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1199 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: 1199 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470 ave 4470 max 4470 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: 77274 ave 77274 max 77274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77274 Ave neighs/atom = 64.4487 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) = 4.74 | 4.74 | 4.74 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 -12964.097 -12964.097 22.427072 109.8426 7.7730754 163.02812 163.02812 -2.5421281 494.90339 -3.276911 2.334013 613.36991 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1199 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: 1199 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38637 ave 38637 max 38637 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77274 ave 77274 max 77274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77274 Ave neighs/atom = 64.4487 Neighbor list builds = 0 Dangerous builds = 0 1199 -3702.75612785485 eV 2.33401302070436 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37