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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -37.993418 0.0000000) to (23.264368 37.993418 7.0144709) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2298851 4.3171084 4.6763140 Created 531 atoms create_atoms CPU = 0.001 seconds 531 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2298851 4.3171084 4.6763140 Created 531 atoms create_atoms CPU = 0.000 seconds 531 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 23 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 11 atoms, new total = 1051 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.982 | 4.982 | 4.982 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4359.4547 0 -4359.4547 32504.181 73 0 -4486.1971 0 -4486.1971 1056.2574 Loop time of 7.16535 on 1 procs for 73 steps with 1051 atoms 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4359.45465893361 -4486.19350596913 -4486.19714953845 Force two-norm initial, final = 167.64787 0.20885534 Force max component initial, final = 31.782091 0.040752490 Final line search alpha, max atom move = 1.0000000 0.040752490 Iterations, force evaluations = 73 111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1435 | 7.1435 | 7.1435 | 0.0 | 99.69 Neigh | 0.015083 | 0.015083 | 0.015083 | 0.0 | 0.21 Comm | 0.0034064 | 0.0034064 | 0.0034064 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003392 | | | 0.05 Nlocal: 1051.00 ave 1051 max 1051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4515.00 ave 4515 max 4515 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: 117202.0 ave 117202 max 117202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117202 Ave neighs/atom = 111.51475 Neighbor list builds = 4 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.982 | 4.982 | 4.982 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -4486.1971 0 -4486.1971 1056.2574 12400.082 75 0 -4486.207 0 -4486.207 2959.0684 12386.32 Loop time of 0.217602 on 1 procs for 2 steps with 1051 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 = -4486.19714953846 -4486.20692428365 -4486.20697657593 Force two-norm initial, final = 24.417836 0.21755093 Force max component initial, final = 19.388743 0.052842544 Final line search alpha, max atom move = 0.0010601834 5.6022788e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21695 | 0.21695 | 0.21695 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001446 | 0.0001446 | 0.0001446 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005075 | | | 0.23 Nlocal: 1051.00 ave 1051 max 1051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4515.00 ave 4515 max 4515 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: 117206.0 ave 117206 max 117206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117206 Ave neighs/atom = 111.51855 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.120 | 5.120 | 5.120 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4486.207 0 -4486.207 2959.0684 Loop time of 2.30002e-06 on 1 procs for 0 steps with 1051 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: 1051.00 ave 1051 max 1051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4515.00 ave 4515 max 4515 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: 117208.0 ave 117208 max 117208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117208 Ave neighs/atom = 111.52046 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) = 5.120 | 5.120 | 5.120 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 -4486.207 -4486.207 23.254535 75.986836 7.0096492 2959.0684 2959.0684 -6.8323195 8884.675 -0.63749658 2.2658518 835.09639 Loop time of 2.39996e-06 on 1 procs for 0 steps with 1051 atoms 250.0% 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 | | 2.4e-06 | | |100.00 Nlocal: 1051.00 ave 1051 max 1051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4515.00 ave 4515 max 4515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58604.0 ave 58604 max 58604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117208.0 ave 117208 max 117208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117208 Ave neighs/atom = 111.52046 Neighbor list builds = 0 Dangerous builds = 0 1051 -4486.20697657593 eV 2.26585177924321 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07