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 = 3.5937292 3.5937292 3.5937292 Created orthogonal box = (0.0000000 -56.597697 0.0000000) to (34.656669 56.597697 8.8028028) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5897854 5.4768488 5.8685352 Created 1489 atoms create_atoms CPU = 0.001 seconds 1489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5897854 5.4768488 5.8685352 Created 1489 atoms create_atoms CPU = 0.001 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 2958 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.469 | 6.469 | 6.469 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12452.982 0 -12452.982 22456.894 253 0 -12606.262 0 -12606.262 -5578.8674 Loop time of 50.6208 on 1 procs for 253 steps with 2958 atoms 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12452.9821723069 -12606.2509822986 -12606.2618452834 Force two-norm initial, final = 166.49450 0.38318664 Force max component initial, final = 32.525570 0.067070873 Final line search alpha, max atom move = 1.0000000 0.067070873 Iterations, force evaluations = 253 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.464 | 50.464 | 50.464 | 0.0 | 99.69 Neigh | 0.09789 | 0.09789 | 0.09789 | 0.0 | 0.19 Comm | 0.028747 | 0.028747 | 0.028747 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03037 | | | 0.06 Nlocal: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9106.00 ave 9106 max 9106 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: 391712.0 ave 391712 max 391712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391712 Ave neighs/atom = 132.42461 Neighbor list builds = 5 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 : 253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.469 | 6.469 | 6.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 253 0 -12606.262 0 -12606.262 -5578.8674 34533.178 256 0 -12606.441 0 -12606.441 -1631.4239 34448.62 Loop time of 0.477412 on 1 procs for 3 steps with 2958 atoms 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12606.2618452834 -12606.4302886551 -12606.4413420989 Force two-norm initial, final = 151.54409 2.8084601 Force max component initial, final = 141.03917 2.0750943 Final line search alpha, max atom move = 4.8904828e-05 0.00010148213 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47597 | 0.47597 | 0.47597 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002771 | 0.0002771 | 0.0002771 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001163 | | | 0.24 Nlocal: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9114.00 ave 9114 max 9114 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: 391700.0 ave 391700 max 391700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391700 Ave neighs/atom = 132.42055 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.226 | 6.226 | 6.226 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12606.441 0 -12606.441 -1631.4239 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2958 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: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9125.00 ave 9125 max 9125 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: 391824.0 ave 391824 max 391824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391824 Ave neighs/atom = 132.46247 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) = 6.226 | 6.226 | 6.226 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 -12606.441 -12606.441 34.568784 113.19539 8.8035728 -1631.4239 -1631.4239 -96.266163 -4712.4596 -85.546057 2.3329382 7887.7656 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2958 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9125.00 ave 9125 max 9125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 195912.0 ave 195912 max 195912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 391824.0 ave 391824 max 391824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 391824 Ave neighs/atom = 132.46247 Neighbor list builds = 0 Dangerous builds = 0 2958 -12606.4413420989 eV 2.33293815625025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:51