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 = 3.6147299 3.6147299 3.6147299 Created orthogonal box = (0.0000000 -65.065138 0.0000000) to (46.008000 65.065138 5.1120000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2480000 6.0245498 5.1120000 Created 1296 atoms using lattice units in orthogonal box = (0.0000000 -65.065138 0.0000000) to (46.008000 65.065138 5.1120000) create_atoms CPU = 0.012 seconds 1296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2480000 6.0245498 5.1120000 Created 1300 atoms using lattice units in orthogonal box = (0.0000000 -65.065138 0.0000000) to (46.008000 65.065138 5.1120000) create_atoms CPU = 0.011 seconds 1300 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 17 48 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 2576 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_887933271505_002#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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 17 48 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.307 | 5.307 | 5.307 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8866.0322 0 -8866.0322 17427.907 9 0 -9090.1071 0 -9090.1071 850.98476 Loop time of 1.75763 on 1 procs for 9 steps with 2576 atoms 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8866.03219468481 -9090.10713618582 -9090.10713618582 Force two-norm initial, final = 358.27043 3.0117771 Force max component initial, final = 87.191928 0.33195064 Final line search alpha, max atom move = 1.0326701e-09 3.4279549e-10 Iterations, force evaluations = 9 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7245 | 1.7245 | 1.7245 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01925 | 0.01925 | 0.01925 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01393 | | | 0.79 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8649.00 ave 8649 max 8649 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: 138832.0 ave 138832 max 138832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138832 Ave neighs/atom = 53.894410 Neighbor list builds = 0 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 17 48 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 9 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.307 | 5.307 | 5.307 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9 0 -9090.1071 0 -9090.1071 850.98476 30605.716 12 0 -9090.1491 0 -9090.1491 -11.469618 30625.17 Loop time of 0.142013 on 1 procs for 3 steps with 2576 atoms 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9090.1071361858 -9090.14740832346 -9090.14906050874 Force two-norm initial, final = 50.401906 3.3755627 Force max component initial, final = 50.298261 1.0077969 Final line search alpha, max atom move = 6.7968653e-05 6.8498599e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13564 | 0.13564 | 0.13564 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013031 | 0.0013031 | 0.0013031 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005075 | | | 3.57 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8649.00 ave 8649 max 8649 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: 139008.0 ave 139008 max 139008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139008 Ave neighs/atom = 53.962733 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 17 48 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.445 | 5.445 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9096.933 0 9096.933 -11.469618 Loop time of 6.716e-06 on 1 procs for 0 steps with 2576 atoms 163.8% 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 | | 6.716e-06 | | |100.00 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8649.00 ave 8649 max 8649 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: 138944.0 ave 138944 max 138944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138944 Ave neighs/atom = 53.937888 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 17 48 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 5.445 | 5.445 | 5.445 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 9096.933 -9090.1491 45.987926 130.34635 5.1089989 -11.469618 -11.469618 51.444952 -52.811123 -33.042682 2.2628774 682.50412 Loop time of 6.916e-06 on 1 procs for 0 steps with 2576 atoms 260.3% 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 | | 6.916e-06 | | |100.00 Nlocal: 2576.00 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8649.00 ave 8649 max 8649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69472.0 ave 69472 max 69472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138944.0 ave 138944 max 138944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138944 Ave neighs/atom = 53.937888 Neighbor list builds = 0 Dangerous builds = 0 2576 9096.93303209233 eV 2.26287743696209 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02