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 -51.120000 0.0000000) to (25.560000 51.120000 3.6147299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0896000 4.0896000 3.6147299 Created 400 atoms using lattice units in orthogonal box = (0.0000000 -51.120000 0.0000000) to (25.560000 51.120000 3.6147299) create_atoms CPU = 0.001 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0896000 4.0896000 3.6147299 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -51.120000 0.0000000) to (25.560000 51.120000 3.6147299) create_atoms CPU = 0.000 seconds 402 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 = 10 38 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 8 atoms, new total = 794 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 = 10 38 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) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2719.7736 0 -2719.7736 20646.702 8 0 -2798.1747 0 -2798.1747 1449.2724 Loop time of 0.80958 on 1 procs for 8 steps with 794 atoms 21.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2719.77364476631 -2798.17472851593 -2798.17472851593 Force two-norm initial, final = 193.82465 2.0622243 Force max component initial, final = 67.880775 0.44624310 Final line search alpha, max atom move = 1.5383695e-09 6.8648678e-10 Iterations, force evaluations = 8 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80385 | 0.80385 | 0.80385 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034133 | 0.0034133 | 0.0034133 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002319 | | | 0.29 Nlocal: 794.000 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214.00 ave 4214 max 4214 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: 42696.0 ave 42696 max 42696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42696 Ave neighs/atom = 53.773300 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 = 10 38 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 : 8 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8 0 -2798.1747 0 -2798.1747 1449.2724 9446.2087 15 0 -2798.3555 0 -2798.3555 286.86185 9453.7473 Loop time of 0.182942 on 1 procs for 7 steps with 794 atoms 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2798.17472851593 -2798.35517906745 -2798.35554490928 Force two-norm initial, final = 15.989014 3.4578236 Force max component initial, final = 12.541772 1.8646501 Final line search alpha, max atom move = 0.00095614587 0.0017828775 Iterations, force evaluations = 7 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17755 | 0.17755 | 0.17755 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00084204 | 0.00084204 | 0.00084204 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004549 | | | 2.49 Nlocal: 794.000 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214.00 ave 4214 max 4214 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: 42624.0 ave 42624 max 42624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42624 Ave neighs/atom = 53.682620 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 = 10 38 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) = 4.670 | 4.670 | 4.670 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2802.4282 0 2802.4282 286.86185 Loop time of 3.628e-06 on 1 procs for 0 steps with 794 atoms 110.3% 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 | | 3.628e-06 | | |100.00 Nlocal: 794.000 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242.00 ave 4242 max 4242 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: 42624.0 ave 42624 max 42624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42624 Ave neighs/atom = 53.682620 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 = 10 38 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) = 4.670 | 4.670 | 4.670 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 2802.4282 -2798.3555 25.538804 102.27089 3.6195236 286.86185 286.86185 283.78365 316.10756 260.69434 2.2718605 267.10563 Loop time of 3.593e-06 on 1 procs for 0 steps with 794 atoms 139.2% 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 | | 3.593e-06 | | |100.00 Nlocal: 794.000 ave 794 max 794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4242.00 ave 4242 max 4242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312.0 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42624.0 ave 42624 max 42624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42624 Ave neighs/atom = 53.682620 Neighbor list builds = 0 Dangerous builds = 0 794 2802.42821700442 eV 2.27186050314905 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01