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 -44.271219 0.0000000) to (6.2608958 44.271219 5.1120000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2608958 5.9028292 5.1120000 Created 120 atoms using lattice units in orthogonal box = (0.0000000 -44.271219 0.0000000) to (6.2608958 44.271219 5.1120000) create_atoms CPU = 0.002 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2608958 5.9028292 5.1120000 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -44.271219 0.0000000) to (6.2608958 44.271219 5.1120000) create_atoms CPU = 0.002 seconds 122 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 = 3 33 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 4 atoms, new total = 238 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 = 3 33 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) = 4.422 | 4.422 | 4.422 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -834.89853 0 -834.89853 5052.2281 73 0 -842.72778 0 -842.72778 -9193.1937 Loop time of 1.28893 on 1 procs for 73 steps with 238 atoms 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -834.8985341643 -842.726998426761 -842.727777443844 Force two-norm initial, final = 17.251620 0.089681921 Force max component initial, final = 7.8138809 0.015344024 Final line search alpha, max atom move = 1.0000000 0.015344024 Iterations, force evaluations = 73 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 98.60 Neigh | 0.0025648 | 0.0025648 | 0.0025648 | 0.0 | 0.20 Comm | 0.0088696 | 0.0088696 | 0.0088696 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006627 | | | 0.51 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1975.00 ave 1975 max 1975 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: 13004.0 ave 13004 max 13004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13004 Ave neighs/atom = 54.638655 Neighbor list builds = 1 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 = 3 33 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.423 | 4.423 | 4.423 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -842.72778 0 -842.72778 -9193.1937 2833.8626 83 0 -842.85682 0 -842.85682 -83.638735 2814.6198 Loop time of 0.118657 on 1 procs for 10 steps with 238 atoms 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -842.727777443843 -842.856804342213 -842.856823772972 Force two-norm initial, final = 33.244217 0.30798249 Force max component initial, final = 30.299081 0.15671256 Final line search alpha, max atom move = 0.0042437700 0.00066505209 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1154 | 0.1154 | 0.1154 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000795 | 0.000795 | 0.000795 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002457 | | | 2.07 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2020.00 ave 2020 max 2020 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: 13000.0 ave 13000 max 13000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13000 Ave neighs/atom = 54.621849 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 = 3 32 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) = 4.561 | 4.561 | 4.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 845.93417 0 845.93417 -83.638735 Loop time of 6.515e-06 on 1 procs for 0 steps with 238 atoms 76.7% 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 | | 6.515e-06 | | |100.00 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2020.00 ave 2020 max 2020 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: 13036.0 ave 13036 max 13036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13036 Ave neighs/atom = 54.773109 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 = 3 32 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) = 4.561 | 4.561 | 4.561 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 0 845.93417 -842.85682 6.2724495 87.757643 5.1132569 -83.638735 -83.638735 -89.370696 -76.242668 -85.30284 2.4061392 118.79929 Loop time of 6.676e-06 on 1 procs for 0 steps with 238 atoms 89.9% 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 | | 6.676e-06 | | |100.00 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2020.00 ave 2020 max 2020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6518.00 ave 6518 max 6518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13036.0 ave 13036 max 13036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13036 Ave neighs/atom = 54.773109 Neighbor list builds = 0 Dangerous builds = 0 238 845.934170676614 eV 2.40613921600169 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01