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 = 3.6583648 3.6583648 3.6583648 Created orthogonal box = (0.0000000 -40.901762 0.0000000) to (8.1803525 40.901762 3.6583648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9082115 4.9082115 3.6583648 Created 100 atoms using lattice units in orthogonal box = (0.0000000 -40.901762 0.0000000) to (8.1803525 40.901762 3.6583648) create_atoms CPU = 0.001 seconds 100 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9082115 4.9082115 3.6583648 Created 102 atoms using lattice units in orthogonal box = (0.0000000 -40.901762 0.0000000) to (8.1803525 40.901762 3.6583648) create_atoms CPU = 0.001 seconds 102 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 23 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 202 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_737567242631_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -604.01497 0 -604.01497 205167.24 100 0 -806.61727 0 -806.61727 12481.005 Loop time of 0.714383 on 1 procs for 100 steps with 202 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -604.014968459689 -806.616559378336 -806.617265731325 Force two-norm initial, final = 824.30670 0.086208803 Force max component initial, final = 329.56715 0.015450778 Final line search alpha, max atom move = 1.0000000 0.015450778 Iterations, force evaluations = 100 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68599 | 0.68599 | 0.68599 | 0.0 | 96.02 Neigh | 0.0073582 | 0.0073582 | 0.0073582 | 0.0 | 1.03 Comm | 0.012013 | 0.012013 | 0.012013 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009026 | | | 1.26 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2804.00 ave 2804 max 2804 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: 27956.0 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 138.39604 Neighbor list builds = 2 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.418 | 4.418 | 4.418 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100 0 -806.61727 0 -806.61727 12481.005 2448.1107 232 0 -810.47753 0 -810.47753 -58.732221 2473.4718 Loop time of 0.578545 on 1 procs for 132 steps with 202 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 = -806.617265731325 -810.476783686815 -810.477531065806 Force two-norm initial, final = 78.819354 1.5238465 Force max component initial, final = 65.929482 1.0795383 Final line search alpha, max atom move = 0.00059691214 0.00064438954 Iterations, force evaluations = 132 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52597 | 0.52597 | 0.52597 | 0.0 | 90.91 Neigh | 0.015188 | 0.015188 | 0.015188 | 0.0 | 2.63 Comm | 0.0089221 | 0.0089221 | 0.0089221 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02847 | | | 4.92 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2752.00 ave 2752 max 2752 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: 28376.0 ave 28376 max 28376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28376 Ave neighs/atom = 140.47525 Neighbor list builds = 4 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.555 | 4.555 | 4.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -810.47753 0 -810.47753 -58.732221 Loop time of 6.355e-06 on 1 procs for 0 steps with 202 atoms 173.1% 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 | | 6.355e-06 | | |100.00 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2748.00 ave 2748 max 2748 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: 28392.0 ave 28392 max 28392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28392 Ave neighs/atom = 140.55446 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 3 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.555 | 4.555 | 4.555 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 -810.47753 -810.47753 8.3536191 76.912195 3.8497905 -58.732221 -58.732221 391.61061 168.04653 -735.8538 2.2832017 117.25396 Loop time of 6.355e-06 on 1 procs for 0 steps with 202 atoms 204.6% 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 | | 6.355e-06 | | |100.00 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2748.00 ave 2748 max 2748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14196.0 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28392.0 ave 28392 max 28392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28392 Ave neighs/atom = 140.55446 Neighbor list builds = 0 Dangerous builds = 0 202 -810.477531065807 eV 2.28320173771798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01