LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -56.700157 0.0000000) to (34.719860 56.700157 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0152219 4.0498067 4.6763140 Created 1182 atoms create_atoms CPU = 0.001 seconds 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0152219 4.0498067 4.6763140 Created 1182 atoms create_atoms CPU = 0.000 seconds 1182 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 11 36 3 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2340 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 11 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 5.578 | 5.578 | 5.578 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9852.2027 0 -9852.2027 16709.836 67 0 -10000.409 0 -10000.409 -2063.3436 Loop time of 7.11306 on 1 procs for 67 steps with 2340 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 = -9852.2027157175 -10000.4001876945 -10000.408575494 Force two-norm initial, final = 151.69838 0.27910901 Force max component initial, final = 27.910518 0.029929844 Final line search alpha, max atom move = 1.0000000 0.029929844 Iterations, force evaluations = 67 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0918 | 7.0918 | 7.0918 | 0.0 | 99.70 Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.17 Comm | 0.0045052 | 0.0045052 | 0.0045052 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004922 | | | 0.07 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7354.00 ave 7354 max 7354 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: 223692.0 ave 223692 max 223692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223692 Ave neighs/atom = 95.594872 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.582 | 5.582 | 5.582 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -10000.409 0 -10000.409 -2063.3436 27617.677 69 0 -10000.471 0 -10000.471 1204.3488 27564.943 Loop time of 0.271832 on 1 procs for 2 steps with 2340 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 = -10000.4085754941 -10000.4708169183 -10000.4712126197 Force two-norm initial, final = 92.076316 1.7320408 Force max component initial, final = 72.845558 1.6593309 Final line search alpha, max atom move = 0.00014890392 0.00024708088 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27111 | 0.27111 | 0.27111 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001527 | 0.0001527 | 0.0001527 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005681 | | | 0.21 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7738.00 ave 7738 max 7738 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: 221244.0 ave 221244 max 221244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221244 Ave neighs/atom = 94.548718 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 11 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.720 | 5.720 | 5.720 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10000.471 0 -10000.471 1204.3488 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2340 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744.00 ave 7744 max 7744 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: 238884.0 ave 238884 max 238884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238884 Ave neighs/atom = 102.08718 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.720 | 5.720 | 5.720 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 -10000.471 -10000.471 34.692109 113.40031 7.0066777 1204.3488 1204.3488 96.369364 3540.1652 -23.488187 2.3436939 1414.5372 Loop time of 2.10002e-06 on 1 procs for 0 steps with 2340 atoms 190.5% 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 | | 2.1e-06 | | |100.00 Nlocal: 2340.00 ave 2340 max 2340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7744.00 ave 7744 max 7744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 119442.0 ave 119442 max 119442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238884.0 ave 238884 max 238884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238884 Ave neighs/atom = 102.08718 Neighbor list builds = 0 Dangerous builds = 0 2340 -10000.4712126197 eV 2.34369394963246 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07