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 = 4.0737181 4.0737181 4.0737181 Created orthogonal box = (0.0000000 -73.326926 0.0000000) to (51.849967 73.326926 5.7611074) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.0413535 6.7895302 5.7611074 Created 1294 atoms using lattice units in orthogonal box = (0.0000000 -73.326926 0.0000000) to (51.849967 73.326926 5.7611074) create_atoms CPU = 0.011 seconds 1294 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.0413535 6.7895302 5.7611074 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -73.326926 0.0000000) to (51.849967 73.326926 5.7611074) create_atoms CPU = 0.010 seconds 1298 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 12 32 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2578 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_128037485276_003#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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 10.82 | 10.82 | 10.82 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7583.4225 0 -7583.4225 99349.919 95 0 -7896.7625 0 -7896.7625 -1104.8083 Loop time of 12.8035 on 1 procs for 95 steps with 2578 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 = -7583.4225481785 -7896.75547891363 -7896.76250462089 Force two-norm initial, final = 1006.8932 0.19794609 Force max component initial, final = 238.02179 0.031443210 Final line search alpha, max atom move = 1.0000000 0.031443210 Iterations, force evaluations = 95 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.501 | 12.501 | 12.501 | 0.0 | 97.63 Neigh | 0.19793 | 0.19793 | 0.19793 | 0.0 | 1.55 Comm | 0.057523 | 0.057523 | 0.057523 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04748 | | | 0.37 Nlocal: 2578.00 ave 2578 max 2578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14063.0 ave 14063 max 14063 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: 512604.0 ave 512604 max 512604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512604 Ave neighs/atom = 198.83786 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -7896.7625 0 -7896.7625 -1104.8083 43807.446 98 0 -7896.8223 0 -7896.8223 -20.400661 43709.186 Loop time of 0.37097 on 1 procs for 3 steps with 2578 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 = -7896.76250462091 -7896.81954549508 -7896.82234752701 Force two-norm initial, final = 58.317157 1.1799985 Force max component initial, final = 49.273938 0.87033657 Final line search alpha, max atom move = 8.2779524e-05 7.2046047e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36445 | 0.36445 | 0.36445 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015046 | 0.0015046 | 0.0015046 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005013 | | | 1.35 Nlocal: 2578.00 ave 2578 max 2578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13240.0 ave 13240 max 13240 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: 512968.0 ave 512968 max 512968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512968 Ave neighs/atom = 198.97905 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 10.33 | 10.33 | 10.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7896.8223 0 -7896.8223 -20.400661 Loop time of 6.665e-06 on 1 procs for 0 steps with 2578 atoms 195.0% 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 | | 6.665e-06 | | |100.00 Nlocal: 2578.00 ave 2578 max 2578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13242.0 ave 13242 max 13242 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: 513060.0 ave 513060 max 513060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513060 Ave neighs/atom = 199.01474 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 10.33 | 10.33 | 10.33 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 -7896.8223 -7896.8223 51.817953 146.33716 5.7641841 -20.400661 -20.400661 -28.120919 -31.833619 -1.2474437 2.7161935 1687.2328 Loop time of 6.806e-06 on 1 procs for 0 steps with 2578 atoms 279.2% 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 | | 6.806e-06 | | |100.00 Nlocal: 2578.00 ave 2578 max 2578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13242.0 ave 13242 max 13242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256530.0 ave 256530 max 256530 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513060.0 ave 513060 max 513060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513060 Ave neighs/atom = 199.01474 Neighbor list builds = 0 Dangerous builds = 0 2578 -8265.72232462766 eV 2.71619352835525 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15