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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -61.694747 0.0000000) to (37.777763 61.694747 9.5955615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0931876 5.9700802 6.3970410 Created 1489 atoms create_atoms CPU = 0.003 seconds 1489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0931876 5.9700802 6.3970410 Created 1489 atoms create_atoms CPU = 0.003 seconds 1489 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 38 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2952 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 38 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.607 | 5.607 | 5.607 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16887.275 0 -16887.275 3968.3603 24 0 -16970.37 0 -16970.37 -5452.1867 Loop time of 1.15303 on 1 procs for 24 steps with 2952 atoms 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16887.2746096108 -16970.3546766006 -16970.3702972586 Force two-norm initial, final = 99.149082 0.46777606 Force max component initial, final = 19.755484 0.096933928 Final line search alpha, max atom move = 1.0000000 0.096933928 Iterations, force evaluations = 24 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1484 | 1.1484 | 1.1484 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002041 | 0.002041 | 0.002041 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002635 | | | 0.23 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7629.00 ave 7629 max 7629 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: 228218.0 ave 228218 max 228218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228218 Ave neighs/atom = 77.309621 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 : 24 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.607 | 5.607 | 5.607 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24 0 -16970.37 0 -16970.37 -5452.1867 44728.549 26 0 -16970.546 0 -16970.546 -1179.0756 44618.563 Loop time of 0.0859666 on 1 procs for 2 steps with 2952 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 = -16970.3702972587 -16970.529371258 -16970.545857493 Force two-norm initial, final = 198.16103 8.6048306 Force max component initial, final = 160.43954 7.6262349 Final line search alpha, max atom move = 1.8643374e-05 0.00014217875 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085145 | 0.085145 | 0.085145 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001838 | 0.0001838 | 0.0001838 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006374 | | | 0.74 Nlocal: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7628.00 ave 7628 max 7628 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: 228252.0 ave 228252 max 228252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228252 Ave neighs/atom = 77.321138 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 38 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.745 | 5.745 | 5.745 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16970.546 0 -16970.546 -1179.0756 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2952 atoms 166.7% 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: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7630.00 ave 7630 max 7630 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: 228264.0 ave 228264 max 228264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228264 Ave neighs/atom = 77.325203 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) = 5.745 | 5.745 | 5.745 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 -16970.546 -16970.546 37.741092 123.38949 9.5812668 -1179.0756 -1179.0756 273.57926 -3668.9619 -141.84407 2.5107905 1258.5802 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2952 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: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7630.00 ave 7630 max 7630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114132.0 ave 114132 max 114132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228264.0 ave 228264 max 228264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228264 Ave neighs/atom = 77.325203 Neighbor list builds = 0 Dangerous builds = 0 2952 -16970.545857493 eV 2.51079045118889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01