LAMMPS (24 Jan 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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -46.7466 0) to (26.9871 46.7466 6.2463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.78295 5.56465 6.2463 Created 676 atoms create_atoms CPU = 0.00119519 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.78295 5.56465 6.2463 Created 676 atoms create_atoms CPU = 0.00100708 secs 676 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 16 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1328 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 7.951 | 7.951 | 7.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5452.0847 0 -5452.0847 10213.824 55 0 -5546.1201 0 -5546.1201 -13119.596 Loop time of 2.49296 on 1 procs for 55 steps with 1328 atoms 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5452.08466134 -5546.11548386 -5546.12014903 Force two-norm initial, final = 80.7447 0.27435 Force max component initial, final = 18.6697 0.023334 Final line search alpha, max atom move = 1 0.023334 Iterations, force evaluations = 55 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4333 | 2.4333 | 2.4333 | 0.0 | 97.61 Neigh | 0.045118 | 0.045118 | 0.045118 | 0.0 | 1.81 Comm | 0.0099292 | 0.0099292 | 0.0099292 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004634 | | | 0.19 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14051 ave 14051 max 14051 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: 810808 ave 810808 max 810808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810808 Ave neighs/atom = 610.548 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.951 | 7.951 | 7.951 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -5546.1201 0 -5546.1201 -13119.596 15760.111 57 0 -5546.1465 0 -5546.1465 -10460.482 15735.052 Loop time of 0.113791 on 1 procs for 2 steps with 1328 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5546.12014903 -5546.14647454 -5546.14648249 Force two-norm initial, final = 46.3546 0.563254 Force max component initial, final = 36.6419 0.373544 Final line search alpha, max atom move = 0.00886946 0.00331314 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11227 | 0.11227 | 0.11227 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001058 | | | 0.93 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13840 ave 13840 max 13840 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: 808344 ave 808344 max 808344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808344 Ave neighs/atom = 608.693 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 8.088 | 8.088 | 8.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5546.1465 0 -5546.1465 -10460.482 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 atoms 314.6% 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14128 ave 14128 max 14128 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: 811384 ave 811384 max 811384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811384 Ave neighs/atom = 610.982 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) = 8.088 | 8.088 | 8.088 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 -5546.1465 -5546.1465 26.968828 93.49326 6.2405921 -10460.482 -10460.482 -32.269064 -31387.178 38.000327 2.3471422 875.87989 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1328 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14128 ave 14128 max 14128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 405692 ave 405692 max 405692 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 811384 ave 811384 max 811384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811384 Ave neighs/atom = 610.982 Neighbor list builds = 0 Dangerous builds = 0 1328 -5546.14648249494 eV 2.34714221713295 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02