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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -35.724691 0.0000000) to (11.907130 35.724691 3.3024436) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5796652 4.5796652 3.3024436 Created 79 atoms create_atoms CPU = 0.000 seconds 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5796652 4.5796652 3.3024436 Created 79 atoms create_atoms CPU = 0.000 seconds 79 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 154 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.374 | 4.374 | 4.374 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1134.5956 0 -1134.5956 1290.0275 22 0 -1142.8643 0 -1142.8643 -13990.958 Loop time of 0.0895324 on 1 procs for 22 steps with 154 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 = -1134.5955592382 -1142.86322285903 -1142.86426537352 Force two-norm initial, final = 15.597070 0.11598356 Force max component initial, final = 8.7359252 0.029228018 Final line search alpha, max atom move = 1.0000000 0.029228018 Iterations, force evaluations = 22 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088477 | 0.088477 | 0.088477 | 0.0 | 98.82 Neigh | 0.0003855 | 0.0003855 | 0.0003855 | 0.0 | 0.43 Comm | 0.0004112 | 0.0004112 | 0.0004112 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002589 | | | 0.29 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771.00 ave 1771 max 1771 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: 9096.00 ave 9096 max 9096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9096 Ave neighs/atom = 59.064935 Neighbor list builds = 1 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 : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.374 | 4.374 | 4.374 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -1142.8643 0 -1142.8643 -13990.958 2809.5772 33 0 -1143.0747 0 -1143.0747 770.18177 2787.8293 Loop time of 0.0269629 on 1 procs for 11 steps with 154 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 = -1142.86426537352 -1143.07453201771 -1143.07474068955 Force two-norm initial, final = 44.745179 0.32971195 Force max component initial, final = 43.246076 0.16340403 Final line search alpha, max atom move = 0.0011908435 0.00019458863 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026471 | 0.026471 | 0.026471 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001131 | 0.0001131 | 0.0001131 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003786 | | | 1.40 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771.00 ave 1771 max 1771 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: 9088.00 ave 9088 max 9088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9088 Ave neighs/atom = 59.012987 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 4 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.523 | 4.523 | 4.523 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1143.0747 0 -1143.0747 770.18177 Loop time of 2.00002e-06 on 1 procs for 0 steps with 154 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: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771.00 ave 1771 max 1771 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: 9372.00 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 60.857143 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) = 4.523 | 4.523 | 4.523 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 -1143.0747 -1143.0747 11.938086 71.449382 3.2683833 770.18177 770.18177 74.193232 2143.4117 92.940401 2.6592301 181.60017 Loop time of 2.00002e-06 on 1 procs for 0 steps with 154 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: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771.00 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4686.00 ave 4686 max 4686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9372.00 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9372 Ave neighs/atom = 60.857143 Neighbor list builds = 0 Dangerous builds = 0 154 -1143.07474068955 eV 2.65923008110973 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00