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 = 3.5600001 3.5600001 3.5600001 Created orthogonal box = (0.0000000 -53.754823 0.0000000) to (38.010400 53.754823 5.0346005) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0016421 6.1299360 5.0346005 Created 911 atoms using lattice units in orthogonal box = (0.0000000 -53.754823 0.0000000) to (38.010400 53.754823 5.0346005) create_atoms CPU = 0.003 seconds 911 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0016421 6.1299360 5.0346005 Created 915 atoms using lattice units in orthogonal box = (0.0000000 -53.754823 0.0000000) to (38.010400 53.754823 5.0346005) create_atoms CPU = 0.003 seconds 915 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1826 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 5.975 | 5.975 | 5.975 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7675.0143 0 -7675.0143 39986.317 104 0 -8014.9419 0 -8014.9419 21030.961 Loop time of 4.20521 on 1 procs for 104 steps with 1826 atoms 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7675.01431138497 -8014.93575365149 -8014.94186662108 Force two-norm initial, final = 445.20621 0.39922722 Force max component initial, final = 112.90673 0.10830714 Final line search alpha, max atom move = 0.78576558 0.085104027 Iterations, force evaluations = 104 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.074 | 4.074 | 4.074 | 0.0 | 96.88 Neigh | 0.077953 | 0.077953 | 0.077953 | 0.0 | 1.85 Comm | 0.028893 | 0.028893 | 0.028893 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02435 | | | 0.58 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9987.00 ave 9987 max 9987 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: 319944.0 ave 319944 max 319944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319944 Ave neighs/atom = 175.21577 Neighbor list builds = 3 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.975 | 5.975 | 5.975 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -8014.9419 0 -8014.9419 21030.961 20573.817 111 0 -8016.4205 0 -8016.4205 -122.11832 20786.251 Loop time of 0.162751 on 1 procs for 7 steps with 1826 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 = -8014.94186662108 -8016.41944047421 -8016.42049730915 Force two-norm initial, final = 474.69549 3.7563044 Force max component initial, final = 322.51462 3.3640933 Final line search alpha, max atom move = 0.00011324803 0.00038097695 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15775 | 0.15775 | 0.15775 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078209 | 0.00078209 | 0.00078209 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004214 | | | 2.59 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9979.00 ave 9979 max 9979 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: 319804.0 ave 319804 max 319804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319804 Ave neighs/atom = 175.13910 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.112 | 6.112 | 6.112 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8016.4205 0 -8016.4205 -122.11832 Loop time of 2.183e-06 on 1 procs for 0 steps with 1826 atoms 183.2% 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 | | 2.183e-06 | | |100.00 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9947.00 ave 9947 max 9947 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: 318510.0 ave 318510 max 318510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318510 Ave neighs/atom = 174.43045 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 6.112 | 6.112 | 6.112 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 -8016.4205 -8016.4205 38.236164 107.86406 5.0399366 -122.11832 -122.11832 -112.4876 5.7072978 -259.57466 2.3824304 915.1254 Loop time of 2.675e-06 on 1 procs for 0 steps with 1826 atoms 261.7% 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 | | 2.675e-06 | | |100.00 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9947.00 ave 9947 max 9947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159255.0 ave 159255 max 159255 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318510.0 ave 318510 max 318510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318510 Ave neighs/atom = 174.43045 Neighbor list builds = 0 Dangerous builds = 0 1826 -8016.42049730915 eV 2.38243035894635 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04