LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0.0000000 -47.924287 0.0000000) to (58.690064 47.924287 9.9204314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7074359 6.1611733 6.6136210 Created 1691 atoms create_atoms CPU = 0.001 seconds 1691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7074359 6.1611733 6.6136210 Created 1691 atoms create_atoms CPU = 0.001 seconds 1691 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 ghost atom cutoff = 7 binsize = 3.5, bins = 17 28 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 70 atoms, new total = 3312 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 17 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.672 | 5.672 | 5.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11005.5 0 -11005.5 58.011533 69 0 -11069.769 0 -11069.769 -8321.9601 Loop time of 7.67004 on 1 procs for 69 steps with 3312 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 = -11005.4998212717 -11069.7597736013 -11069.7691304067 Force two-norm initial, final = 26.606154 0.27096106 Force max component initial, final = 3.2722547 0.021808496 Final line search alpha, max atom move = 1.0000000 0.021808496 Iterations, force evaluations = 69 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6344 | 7.6344 | 7.6344 | 0.0 | 99.54 Neigh | 0.021173 | 0.021173 | 0.021173 | 0.0 | 0.28 Comm | 0.0061004 | 0.0061004 | 0.0061004 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008352 | | | 0.11 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8027.00 ave 8027 max 8027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 260742.0 ave 260742 max 260742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 260742 Ave neighs/atom = 78.726449 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.672 | 5.672 | 5.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -11069.769 0 -11069.769 -8321.9601 55805.987 75 0 -11071.014 0 -11071.014 -1320.8122 55288.412 Loop time of 0.520478 on 1 procs for 6 steps with 3312 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 = -11069.7691304067 -11071.0107239587 -11071.014485685 Force two-norm initial, final = 378.94112 8.9504484 Force max component initial, final = 285.88492 8.7942383 Final line search alpha, max atom move = 6.5274889e-05 0.00057404293 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5182 | 0.5182 | 0.5182 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003864 | 0.0003864 | 0.0003864 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001891 | | | 0.36 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692.00 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259484.0 ave 259484 max 259484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259484 Ave neighs/atom = 78.346618 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 ghost atom cutoff = 7 binsize = 3.5, bins = 17 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.812 | 5.812 | 5.812 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11071.014 0 -11071.014 -1320.8122 Loop time of 2.30002e-06 on 1 procs for 0 steps with 3312 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8255.00 ave 8255 max 8255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269710.0 ave 269710 max 269710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269710 Ave neighs/atom = 81.434179 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) = 5.812 | 5.812 | 5.812 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 -11071.014 -11071.014 58.465701 95.848573 9.8661407 -1320.8122 -1320.8122 253.86981 -4263.3897 47.083343 2.5678817 1805.1664 Loop time of 2.70002e-06 on 1 procs for 0 steps with 3312 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8255.00 ave 8255 max 8255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134855.0 ave 134855 max 134855 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269710.0 ave 269710 max 269710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269710 Ave neighs/atom = 81.434179 Neighbor list builds = 0 Dangerous builds = 0 3312 -11071.014485685 eV 2.56788165221411 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08