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 = 3.6582963 3.6582963 3.6582963 Created orthogonal box = (0.0000000 -37.307449 0.0000000) to (32.309199 37.307449 6.3363551) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7990869 5.7396075 6.3363551 Created 624 atoms using lattice units in orthogonal box = (0.0000000 -37.307449 0.0000000) to (32.309199 37.307449 6.3363551) create_atoms CPU = 0.001 seconds 624 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7990869 5.7396075 6.3363551 Created 629 atoms using lattice units in orthogonal box = (0.0000000 -37.307449 0.0000000) to (32.309199 37.307449 6.3363551) create_atoms CPU = 0.001 seconds 629 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 ghost atom cutoff = 8 binsize = 4, bins = 9 19 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1249 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_942420706858_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 ghost atom cutoff = 8 binsize = 4, bins = 9 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.456 | 5.456 | 5.456 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4305.1166 0 -4305.1166 141417.64 323 0 -5048.4212 0 -5048.4212 -54762.469 Loop time of 7.18166 on 1 procs for 323 steps with 1249 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 = -4305.11659402111 -5048.41644873714 -5048.42119775229 Force two-norm initial, final = 614.62634 0.19518182 Force max component initial, final = 118.90638 0.028226159 Final line search alpha, max atom move = 1.0000000 0.028226159 Iterations, force evaluations = 323 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9693 | 6.9693 | 6.9693 | 0.0 | 97.04 Neigh | 0.11504 | 0.11504 | 0.11504 | 0.0 | 1.60 Comm | 0.052985 | 0.052985 | 0.052985 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04435 | | | 0.62 Nlocal: 1249.00 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6780.00 ave 6780 max 6780 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: 210316.0 ave 210316 max 210316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210316 Ave neighs/atom = 168.38751 Neighbor list builds = 8 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 ghost atom cutoff = 8 binsize = 4, bins = 9 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.453 | 5.453 | 5.453 Mbytes Step Temp E_pair E_mol TotEng Press Volume 323 0 -5048.4212 0 -5048.4212 -54762.469 15275.353 356 0 -5061.9206 0 -5061.9206 36.734371 14697.791 Loop time of 0.462822 on 1 procs for 33 steps with 1249 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 = -5048.42119775229 -5061.91871922249 -5061.92057628176 Force two-norm initial, final = 948.55699 3.2683104 Force max component initial, final = 715.04878 1.0562363 Final line search alpha, max atom move = 0.00012260636 0.00012950129 Iterations, force evaluations = 33 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43187 | 0.43187 | 0.43187 | 0.0 | 93.31 Neigh | 0.015256 | 0.015256 | 0.015256 | 0.0 | 3.30 Comm | 0.0025478 | 0.0025478 | 0.0025478 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01315 | | | 2.84 Nlocal: 1249.00 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818.00 ave 6818 max 6818 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: 215360.0 ave 215360 max 215360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215360 Ave neighs/atom = 172.42594 Neighbor list builds = 1 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 ghost atom cutoff = 8 binsize = 4, bins = 8 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.591 | 5.591 | 5.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5061.9206 0 -5061.9206 36.734371 Loop time of 2.425e-06 on 1 procs for 0 steps with 1249 atoms 164.9% 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 | | 2.425e-06 | | |100.00 Nlocal: 1249.00 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815.00 ave 6815 max 6815 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: 216358.0 ave 216358 max 216358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216358 Ave neighs/atom = 173.22498 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 ghost atom cutoff = 8 binsize = 4, bins = 8 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.591 | 5.591 | 5.591 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 -5061.9206 -5061.9206 31.424182 73.527063 6.3612267 36.734371 36.734371 111.98431 -45.094225 43.313029 2.2210329 3193.9177 Loop time of 2.855e-06 on 1 procs for 0 steps with 1249 atoms 245.2% 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 | | 2.855e-06 | | |100.00 Nlocal: 1249.00 ave 1249 max 1249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815.00 ave 6815 max 6815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108179.0 ave 108179 max 108179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216358.0 ave 216358 max 216358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216358 Ave neighs/atom = 173.22498 Neighbor list builds = 0 Dangerous builds = 0 1249 -5061.92057628176 eV 2.22103286674805 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08