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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -67.144617 0.0000000) to (23.737927 67.144617 5.1194531) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0724930 6.2456742 5.1194531 Created 690 atoms create_atoms CPU = 0.001 seconds 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0724930 6.2456742 5.1194531 Created 690 atoms create_atoms CPU = 0.001 seconds 690 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 ghost atom cutoff = 6 binsize = 3, bins = 8 45 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 1370 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 8 45 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4816.9192 0 -4816.9192 2524.979 26 0 -4838.5247 0 -4838.5247 -2749.9541 Loop time of 0.693199 on 1 procs for 26 steps with 1370 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 = -4816.91918291766 -4838.52103763033 -4838.52471991138 Force two-norm initial, final = 28.660293 0.82489158 Force max component initial, final = 7.8036259 0.18950358 Final line search alpha, max atom move = 0.34679844 0.065719548 Iterations, force evaluations = 26 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68872 | 0.68872 | 0.68872 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026201 | 0.0026201 | 0.0026201 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00186 | | | 0.27 Nlocal: 1370.00 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6407.00 ave 6407 max 6407 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: 106164.0 ave 106164 max 106164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106164 Ave neighs/atom = 77.491971 Neighbor list builds = 0 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.074 | 5.074 | 5.074 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -4838.5247 0 -4838.5247 -2749.9541 16319.527 28 0 -4838.5428 0 -4838.5428 -803.85862 16296.431 Loop time of 0.0645574 on 1 procs for 2 steps with 1370 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4838.52471991138 -4838.5421898723 -4838.54281921056 Force two-norm initial, final = 33.944595 0.83117121 Force max component initial, final = 27.497691 0.19474250 Final line search alpha, max atom move = 0.00033872968 6.5965064e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063681 | 0.063681 | 0.063681 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002176 | 0.0002176 | 0.0002176 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006586 | | | 1.02 Nlocal: 1370.00 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6449.00 ave 6449 max 6449 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: 106272.0 ave 106272 max 106272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106272 Ave neighs/atom = 77.570803 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 ghost atom cutoff = 6 binsize = 3, bins = 8 45 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.212 | 5.212 | 5.212 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4838.5428 0 -4838.5428 -803.85862 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1370 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1370.00 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6449.00 ave 6449 max 6449 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: 106272.0 ave 106272 max 106272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106272 Ave neighs/atom = 77.570803 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) = 5.212 | 5.212 | 5.212 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 -4838.5428 -4838.5428 23.728967 134.28923 5.1141383 -803.85862 -803.85862 -12.185824 -2408.6238 9.2337278 2.3544309 428.77727 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1370 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 1370.00 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6449.00 ave 6449 max 6449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53136.0 ave 53136 max 53136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106272.0 ave 106272 max 106272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106272 Ave neighs/atom = 77.570803 Neighbor list builds = 0 Dangerous builds = 0 1370 -4838.54281921056 eV 2.35443090359638 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00