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 = 2.8510000 2.8510000 2.8510000 Created orthogonal box = (0.0000000 -31.233992 0.0000000) to (6.3750299 31.233992 6.9834953) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8250179 4.1641521 4.6556635 Created 122 atoms create_atoms CPU = 0.000 seconds 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8250179 4.1641521 4.6556635 Created 122 atoms create_atoms CPU = 0.000 seconds 122 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 ghost atom cutoff = 6 binsize = 3, bins = 3 21 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 236 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 ghost atom cutoff = 6 binsize = 3, bins = 3 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -998.95045 0 -998.95045 -4343.5256 40 0 -1006.5494 0 -1006.5494 -19028.764 Loop time of 0.257782 on 1 procs for 40 steps with 236 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 = -998.950452052854 -1006.54859866702 -1006.54944162413 Force two-norm initial, final = 11.594196 0.085141312 Force max component initial, final = 3.0566141 0.012721826 Final line search alpha, max atom move = 1.0000000 0.012721826 Iterations, force evaluations = 40 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25615 | 0.25615 | 0.25615 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0009098 | 0.0009098 | 0.0009098 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007184 | | | 0.28 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1981.00 ave 1981 max 1981 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: 15108.0 ave 15108 max 15108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15108 Ave neighs/atom = 64.016949 Neighbor list builds = 0 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -1006.5494 0 -1006.5494 -19028.764 2781.0741 48 0 -1006.7483 0 -1006.7483 -1485.7814 2751.9549 Loop time of 0.0416264 on 1 procs for 8 steps with 236 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 = -1006.54944162413 -1006.74821676904 -1006.74834279285 Force two-norm initial, final = 51.398390 0.18154644 Force max component initial, final = 41.976816 0.036523864 Final line search alpha, max atom move = 0.0011533870 4.2126150e-05 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041029 | 0.041029 | 0.041029 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001278 | 0.0001278 | 0.0001278 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004692 | | | 1.13 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1939.00 ave 1939 max 1939 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: 15192.0 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15192 Ave neighs/atom = 64.372881 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 ghost atom cutoff = 6 binsize = 3, bins = 3 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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/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) = 4.562 | 4.562 | 4.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1006.7483 0 -1006.7483 -1485.7814 Loop time of 1.8e-06 on 1 procs for 0 steps with 236 atoms 166.7% 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 | | 1.8e-06 | | |100.00 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1951.00 ave 1951 max 1951 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: 15228.0 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 64.525424 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) = 4.562 | 4.562 | 4.562 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 -1006.7483 -1006.7483 6.3512159 62.467983 6.9362854 -1485.7814 -1485.7814 -19.899105 -4443.9007 6.4554658 2.3064715 269.29955 Loop time of 2.89999e-06 on 1 procs for 0 steps with 236 atoms 517.2% 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 | | 2.9e-06 | | |100.00 Nlocal: 236.000 ave 236 max 236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1951.00 ave 1951 max 1951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7614.00 ave 7614 max 7614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15228.0 ave 15228 max 15228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15228 Ave neighs/atom = 64.525424 Neighbor list builds = 0 Dangerous builds = 0 236 -1006.74834279285 eV 2.30647151411798 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00