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 = 4.0499999 4.0499999 4.0499999 Created orthogonal box = (0.0000000 -49.270375 0.0000000) to (24.635187 49.270375 4.0499999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6607111 4.6607111 4.0499999 Created 295 atoms using lattice units in orthogonal box = (0.0000000 -49.270375 0.0000000) to (24.635187 49.270375 4.0499999) create_atoms CPU = 0.001 seconds 295 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6607111 4.6607111 4.0499999 Created 297 atoms using lattice units in orthogonal box = (0.0000000 -49.270375 0.0000000) to (24.635187 49.270375 4.0499999) create_atoms CPU = 0.000 seconds 297 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 6 23 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, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 588 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_101214310689_005#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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 4.915 | 4.915 | 4.915 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1952.4275 0 -1952.4275 1318.3688 53 0 -1970.1367 0 -1970.1367 -316.76846 Loop time of 0.58354 on 1 procs for 53 steps with 588 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1952.42753064026 -1970.13531090998 -1970.13665741131 Force two-norm initial, final = 23.282765 0.078390360 Force max component initial, final = 7.9715189 0.0094767902 Final line search alpha, max atom move = 1.0000000 0.0094767902 Iterations, force evaluations = 53 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56912 | 0.56912 | 0.56912 | 0.0 | 97.53 Neigh | 0.006308 | 0.006308 | 0.006308 | 0.0 | 1.08 Comm | 0.0045968 | 0.0045968 | 0.0045968 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003516 | | | 0.60 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5297.00 ave 5297 max 5297 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: 101562.0 ave 101562 max 101562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101562 Ave neighs/atom = 172.72449 Neighbor list builds = 1 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.915 | 4.915 | 4.915 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1970.1367 0 -1970.1367 -316.76846 9831.6575 56 0 -1970.1496 0 -1970.1496 -0.30214379 9828.0091 Loop time of 0.0350782 on 1 procs for 3 steps with 588 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 = -1970.13665741131 -1970.14818903003 -1970.14960099814 Force two-norm initial, final = 9.7898325 0.088137053 Force max component initial, final = 7.6397556 0.011553122 Final line search alpha, max atom move = 0.00021395339 2.4718297e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033779 | 0.033779 | 0.033779 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003433 | 0.0003433 | 0.0003433 | 0.0 | 0.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009562 | | | 2.73 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5312.00 ave 5312 max 5312 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: 101888.0 ave 101888 max 101888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101888 Ave neighs/atom = 173.27891 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.053 | 5.053 | 5.053 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1970.1496 0 -1970.1496 -0.30214379 Loop time of 1.87e-06 on 1 procs for 0 steps with 588 atoms 107.0% 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 | | 1.87e-06 | | |100.00 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5317.00 ave 5317 max 5317 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: 101860.0 ave 101860 max 101860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101860 Ave neighs/atom = 173.23129 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 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) = 5.053 | 5.053 | 5.053 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 -1970.1496 -1970.1496 24.622222 98.735963 4.0426202 -0.30214379 -0.30214379 1.44 -0.46645624 -1.8799751 2.654702 303.28477 Loop time of 2.176e-06 on 1 procs for 0 steps with 588 atoms 229.8% 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 | | 2.176e-06 | | |100.00 Nlocal: 588.000 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5317.00 ave 5317 max 5317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50930.0 ave 50930 max 50930 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101860.0 ave 101860 max 101860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101860 Ave neighs/atom = 173.23129 Neighbor list builds = 0 Dangerous builds = 0 588 -1964.34662809671 eV 2.65470196111146 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00