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 = 3.6073527 3.6073527 3.6073527 Created orthogonal box = (0.0000000 -63.718553 0.0000000) to (36.787924 63.718553 6.2481182) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6596806 5.7183317 6.2481182 Created 1245 atoms using lattice units in orthogonal box = (0.0000000 -63.718553 0.0000000) to (36.787924 63.718553 6.2481182) create_atoms CPU = 0.003 seconds 1245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6596806 5.7183317 6.2481182 Created 1249 atoms using lattice units in orthogonal box = (0.0000000 -63.718553 0.0000000) to (36.787924 63.718553 6.2481182) create_atoms CPU = 0.003 seconds 1249 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 21 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 2489 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_151002396060_004#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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 14.82 | 14.82 | 14.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8220.34 0 -8220.34 31711.731 92 0 -8756.5804 0 -8756.5804 280.55867 Loop time of 10.9622 on 1 procs for 92 steps with 2489 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 = -8220.3399527953 -8756.57163298121 -8756.58038922595 Force two-norm initial, final = 568.41326 0.39063164 Force max component initial, final = 102.33155 0.047141823 Final line search alpha, max atom move = 1.0000000 0.047141823 Iterations, force evaluations = 92 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 96.80 Neigh | 0.28549 | 0.28549 | 0.28549 | 0.0 | 2.60 Comm | 0.039384 | 0.039384 | 0.039384 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02628 | | | 0.24 Nlocal: 2489.00 ave 2489 max 2489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20542.0 ave 20542 max 20542 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: 1.56378e+06 ave 1.56378e+06 max 1.56378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1563782 Ave neighs/atom = 628.27722 Neighbor list builds = 4 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.82 | 14.82 | 14.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -8756.5804 0 -8756.5804 280.55867 29292.093 93 0 -8756.581 0 -8756.581 -8.9032363 29298.213 Loop time of 0.19292 on 1 procs for 1 steps with 2489 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 = -8756.58038922594 -8756.58038922594 -8756.58095548569 Force two-norm initial, final = 9.1513190 1.0630392 Force max component initial, final = 6.7427235 0.84178500 Final line search alpha, max atom move = 0.00014830802 0.00012484347 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19091 | 0.19091 | 0.19091 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046558 | 0.00046558 | 0.00046558 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001543 | | | 0.80 Nlocal: 2489.00 ave 2489 max 2489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20554.0 ave 20554 max 20554 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: 1.56332e+06 ave 1.56332e+06 max 1.56332e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1563322 Ave neighs/atom = 628.09241 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 14.33 | 14.33 | 14.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8756.581 0 -8756.581 -8.9032363 Loop time of 2.465e-06 on 1 procs for 0 steps with 2489 atoms 162.3% 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 | | 2.465e-06 | | |100.00 Nlocal: 2489.00 ave 2489 max 2489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20552.0 ave 20552 max 20552 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: 1.56321e+06 ave 1.56321e+06 max 1.56321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1563212 Ave neighs/atom = 628.04821 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 14.33 | 14.33 | 14.33 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 -8756.581 -8756.581 36.79039 127.44352 6.2486901 -8.9032363 -8.9032363 -7.92143 -46.035436 27.247157 2.3058809 1016.4707 Loop time of 2.602e-06 on 1 procs for 0 steps with 2489 atoms 384.3% 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 | | 2.602e-06 | | |100.00 Nlocal: 2489.00 ave 2489 max 2489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20552.0 ave 20552 max 20552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781606.0 ave 781606 max 781606 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.56321e+06 ave 1.56321e+06 max 1.56321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1563212 Ave neighs/atom = 628.04821 Neighbor list builds = 0 Dangerous builds = 0 2489 -8756.58095548569 eV 2.30588086476663 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12