LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0500000 4.0500000 4.0500000 Created orthogonal box = (0.0000000 -63.779464 0.0000000) to (39.056786 63.779464 9.9204335) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2994815 6.1722062 6.6136223 Created 1487 atoms using lattice units in orthogonal box = (0.0000000 -63.779464 0.0000000) to (39.056786 63.779464 9.9204335) create_atoms CPU = 0.003 seconds 1487 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2994815 6.1722062 6.6136223 Created 1493 atoms using lattice units in orthogonal box = (0.0000000 -63.779464 0.0000000) to (39.056786 63.779464 9.9204335) create_atoms CPU = 0.002 seconds 1493 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 = 12 37 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 5 atoms, new total = 2975 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_971738391444_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 12 37 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) = 5.613 | 5.613 | 5.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9736.4363 0 -9736.4363 9747.7801 56 0 -9944.2483 0 -9944.2483 148.90938 Loop time of 15.7043 on 1 procs for 56 steps with 2975 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9736.43626917589 -9944.2473122594 -9944.24833303175 Force two-norm initial, final = 257.20748 1.2450467 Force max component initial, final = 51.359324 0.64684888 Final line search alpha, max atom move = 0.30328179 0.19617749 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.675 | 15.675 | 15.675 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011294 | 0.011294 | 0.011294 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01844 | | | 0.12 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7844.00 ave 7844 max 7844 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: 233362.0 ave 233362 max 233362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233362 Ave neighs/atom = 78.441008 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 12 37 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.613 | 5.613 | 5.613 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -9944.2483 0 -9944.2483 148.90938 49424.013 59 0 -9944.3588 0 -9944.3588 -183.52287 49444.998 Loop time of 0.694191 on 1 procs for 3 steps with 2975 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9944.24833303175 -9944.35371142676 -9944.3587502834 Force two-norm initial, final = 66.062246 10.476617 Force max component initial, final = 46.456679 8.4251354 Final line search alpha, max atom move = 8.3105997e-05 0.00070017928 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69142 | 0.69142 | 0.69142 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034723 | 0.00034723 | 0.00034723 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002422 | | | 0.35 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7845.00 ave 7845 max 7845 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: 236222.0 ave 236222 max 236222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236222 Ave neighs/atom = 79.402353 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 = 12 37 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.751 | 5.751 | 5.751 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9944.3588 0 -9944.3588 -183.52287 Loop time of 2.625e-06 on 1 procs for 0 steps with 2975 atoms 190.5% 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 | | 2.625e-06 | | |100.00 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7845.00 ave 7845 max 7845 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: 236620.0 ave 236620 max 236620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236620 Ave neighs/atom = 79.536134 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 = 12 37 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.751 | 5.751 | 5.751 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 -9944.3588 -9944.3588 39.080006 127.83302 9.8974811 -183.52287 -183.52287 -154.54137 -123.65746 -272.36978 1.8969805 1317.6224 Loop time of 2.643e-06 on 1 procs for 0 steps with 2975 atoms 264.9% 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 | | 2.643e-06 | | |100.00 Nlocal: 2975.00 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7845.00 ave 7845 max 7845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118310.0 ave 118310 max 118310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236620.0 ave 236620 max 236620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236620 Ave neighs/atom = 79.536134 Neighbor list builds = 0 Dangerous builds = 0 2975 -9944.3587502834 eV 1.89698053733624 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:17