LAMMPS (2 Aug 2023 - Update 1) 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 = 3.6284422 3.6284422 3.6284422 Created orthogonal box = (0 -62.002847 0) to (31.001423 62.002847 3.6284422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6714474 4.6714474 3.6284422 Created 584 atoms using lattice units in orthogonal box = (0 -62.002847 0) to (31.001423 62.002847 3.6284422) create_atoms CPU = 0.000 seconds 584 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6714474 4.6714474 3.6284422 Created 586 atoms using lattice units in orthogonal box = (0 -62.002847 0) to (31.001423 62.002847 3.6284422) create_atoms CPU = 0.000 seconds 586 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 26 1 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1170 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_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 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.909 | 5.909 | 5.909 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4496.329 0 -4496.329 96868.463 138 0 -4895.0909 0 -4895.0909 770.63077 Loop time of 2.69552 on 1 procs for 138 steps with 1170 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4496.32897188116 -4895.08630416377 -4895.0909059119 Force two-norm initial, final = 528.98385 0.23813959 Force max component initial, final = 114.01943 0.037689151 Final line search alpha, max atom move = 1 0.037689151 Iterations, force evaluations = 138 255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6679 | 2.6679 | 2.6679 | 0.0 | 98.97 Neigh | 0.0073225 | 0.0073225 | 0.0073225 | 0.0 | 0.27 Comm | 0.013504 | 0.013504 | 0.013504 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006816 | | | 0.25 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13211 ave 13211 max 13211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378076 ave 378076 max 378076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378076 Ave neighs/atom = 323.14188 Neighbor list builds = 1 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 5.909 | 5.909 | 5.909 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -4895.0909 0 -4895.0909 770.63077 13949.012 190 0 -4903.919 0 -4903.919 1519.3818 13879.716 Loop time of 0.487156 on 1 procs for 52 steps with 1170 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 = -4895.09090591193 -4903.91552747716 -4903.91902148856 Force two-norm initial, final = 246.44476 24.71683 Force max component initial, final = 207.43661 19.402727 Final line search alpha, max atom move = 6.9242122e-05 0.001343486 Iterations, force evaluations = 52 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46106 | 0.46106 | 0.46106 | 0.0 | 94.64 Neigh | 0.014867 | 0.014867 | 0.014867 | 0.0 | 3.05 Comm | 0.0024949 | 0.0024949 | 0.0024949 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008734 | | | 1.79 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13347 ave 13347 max 13347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 392900 ave 392900 max 392900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392900 Ave neighs/atom = 335.81197 Neighbor list builds = 2 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.429 | 6.429 | 6.429 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4903.919 0 -4903.919 1519.3818 Loop time of 8.72e-07 on 1 procs for 0 steps with 1170 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13426 ave 13426 max 13426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398140 ave 398140 max 398140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398140 Ave neighs/atom = 340.2906 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.429 | 6.429 | 6.429 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 -4903.919 -4903.919 30.093718 121.25138 3.8038031 1519.3818 1519.3818 1385.0273 2189.9673 983.15074 2.2792521 549.44488 Loop time of 6.31e-07 on 1 procs for 0 steps with 1170 atoms 317.0% 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 | | 6.31e-07 | | |100.00 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13426 ave 13426 max 13426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 199070 ave 199070 max 199070 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 398140 ave 398140 max 398140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398140 Ave neighs/atom = 340.2906 Neighbor list builds = 0 Dangerous builds = 0 1170 -4903.91902148852 eV 2.27925209377243 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03