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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -32.401448 0.0000000) to (2.8636573 32.401448 4.0498230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 2.8636573 4.0498230 4.0498230 Created 34 atoms create_atoms CPU = 0.000 seconds 34 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 2.8636573 4.0498230 4.0498230 Created 34 atoms create_atoms CPU = 0.000 seconds 34 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 = 1 22 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 4 atoms, new total = 64 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 = 1 22 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) = 4.393 | 4.393 | 4.393 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -274.55985 0 -274.55985 -151.73024 1 0 -274.55995 0 -274.55995 -152.54688 Loop time of 0.0031774 on 1 procs for 1 steps with 64 atoms 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -274.559847302966 -274.559847302966 -274.559949962325 Force two-norm initial, final = 0.048646870 0.015377280 Force max component initial, final = 0.024195033 0.0074905114 Final line search alpha, max atom move = 1.0000000 0.0074905114 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003123 | 0.003123 | 0.003123 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.9e-05 | | | 0.91 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1361.00 ave 1361 max 1361 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: 4096.00 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4096 Ave neighs/atom = 64.000000 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.393 | 4.393 | 4.393 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -274.55995 0 -274.55995 -152.54688 751.53897 2 0 -274.55995 0 -274.55995 -62.037681 751.49964 Loop time of 0.0032599 on 1 procs for 1 steps with 64 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 = -274.559949962325 -274.559949962325 -274.559951283066 Force two-norm initial, final = 0.065536523 0.025671806 Force max component initial, final = 0.057038951 0.019719583 Final line search alpha, max atom move = 0.017531879 0.00034572136 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0031619 | 0.0031619 | 0.0031619 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.26e-05 | | | 2.23 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1361.00 ave 1361 max 1361 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: 4096.00 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4096 Ave neighs/atom = 64.000000 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 = 1 22 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) = 4.531 | 4.531 | 4.531 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -274.55995 0 -274.55995 -62.037681 Loop time of 2.0999e-06 on 1 procs for 0 steps with 64 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1361.00 ave 1361 max 1361 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: 4096.00 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4096 Ave neighs/atom = 64.000000 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) = 4.531 | 4.531 | 4.531 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 -274.55995 -274.55995 2.8635572 64.802896 4.0497526 -62.037681 -62.037681 -12.704614 -215.44931 42.040877 2.4799424 2.0165474e-05 Loop time of 2.00002e-06 on 1 procs for 0 steps with 64 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: 64.0000 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1361.00 ave 1361 max 1361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2048.00 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4096.00 ave 4096 max 4096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4096 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 64 -274.559951283066 eV 2.47994235708905 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00