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 = 3.6583649 3.6583649 3.6583649 Created orthogonal box = (0.0000000 -45.251474 0.0000000) to (15.083825 45.251474 3.6583649) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4364190 4.4364190 3.6583649 Created 204 atoms using lattice units in orthogonal box = (0.0000000 -45.251474 0.0000000) to (15.083825 45.251474 3.6583649) create_atoms CPU = 0.001 seconds 204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4364190 4.4364190 3.6583649 Created 206 atoms using lattice units in orthogonal box = (0.0000000 -45.251474 0.0000000) to (15.083825 45.251474 3.6583649) create_atoms CPU = 0.000 seconds 206 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 24 1 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 409 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_267721408934_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1340.0821 0 -1340.0821 157209.04 66 0 -1632.867 0 -1632.867 4022.6263 Loop time of 0.388462 on 1 procs for 66 steps with 409 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1340.08209113332 -1632.86564327445 -1632.86695896901 Force two-norm initial, final = 1060.3176 0.12302390 Force max component initial, final = 684.97470 0.039734242 Final line search alpha, max atom move = 1.0000000 0.039734242 Iterations, force evaluations = 66 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3764 | 0.3764 | 0.3764 | 0.0 | 96.89 Neigh | 0.0044528 | 0.0044528 | 0.0044528 | 0.0 | 1.15 Comm | 0.0047353 | 0.0047353 | 0.0047353 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002877 | | | 0.74 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4909.00 ave 4909 max 4909 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: 58746.0 ave 58746 max 58746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58746 Ave neighs/atom = 143.63325 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -1632.867 0 -1632.867 4022.6263 4994.1458 115 0 -1634.5064 0 -1634.5064 436.8412 5002.4667 Loop time of 0.192513 on 1 procs for 49 steps with 409 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1632.86695896901 -1634.50542997395 -1634.50642425729 Force two-norm initial, final = 82.686926 2.7342613 Force max component initial, final = 77.029507 1.5300285 Final line search alpha, max atom move = 0.00079547988 0.0012171069 Iterations, force evaluations = 49 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17714 | 0.17714 | 0.17714 | 0.0 | 92.01 Neigh | 0.004353 | 0.004353 | 0.004353 | 0.0 | 2.26 Comm | 0.0021712 | 0.0021712 | 0.0021712 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008852 | | | 4.60 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949.00 ave 4949 max 4949 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: 59110.0 ave 59110 max 59110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59110 Ave neighs/atom = 144.52323 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.629 | 4.629 | 4.629 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1634.5064 0 -1634.5064 436.8412 Loop time of 1.395e-06 on 1 procs for 0 steps with 409 atoms 143.4% 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 | | 1.395e-06 | | |100.00 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949.00 ave 4949 max 4949 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: 59452.0 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 145.35941 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 4 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.629 | 4.629 | 4.629 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 -1634.5064 -1634.5064 14.929614 88.830992 3.7719951 436.8412 436.8412 485.02349 376.45595 449.04417 2.251204 248.92574 Loop time of 1.514e-06 on 1 procs for 0 steps with 409 atoms 132.1% 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 | | 1.514e-06 | | |100.00 Nlocal: 409.000 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4949.00 ave 4949 max 4949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29726.0 ave 29726 max 29726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59452.0 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 145.35941 Neighbor list builds = 0 Dangerous builds = 0 409 -1634.50642425728 eV 2.25120400385089 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00