LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1472 3.1472 3.1472 Created orthogonal box = (0 -34.0453 0) to (11.3474 34.0453 3.1472) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.36438 4.36438 3.1472 Created 79 atoms create_atoms CPU = 0.00017786 secs 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.36438 4.36438 3.1472 Created 79 atoms create_atoms CPU = 3.8147e-05 secs 79 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 4 22 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 6.2447 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 154 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 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) = 4.374 | 4.374 | 4.374 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1034.799 0 -1034.799 7088.4013 43 0 -1041.9009 0 -1041.9009 -22048.932 Loop time of 0.024725 on 1 procs for 43 steps with 154 atoms 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1034.79897364 -1041.89996885 -1041.9009264 Force two-norm initial, final = 20.4128 0.154103 Force max component initial, final = 13.482 0.0560756 Final line search alpha, max atom move = 1 0.0560756 Iterations, force evaluations = 43 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023518 | 0.023518 | 0.023518 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 3.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003922 | | | 1.59 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8894 ave 8894 max 8894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8894 Ave neighs/atom = 57.7532 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.374 | 4.374 | 4.374 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1041.9009 0 -1041.9009 -22048.932 2431.6875 48 0 -1042.0034 0 -1042.0034 -3821.3018 2416.8259 Loop time of 0.00279999 on 1 procs for 5 steps with 154 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1041.9009264 -1042.00333609 -1042.00337629 Force two-norm initial, final = 45.9683 0.473488 Force max component initial, final = 36.1766 0.258012 Final line search alpha, max atom move = 0.00479625 0.00123749 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0024562 | 0.0024562 | 0.0024562 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 3.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002511 | | | 8.97 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8954 ave 8954 max 8954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8954 Ave neighs/atom = 58.1429 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 = 6.2447 ghost atom cutoff = 6.2447 binsize = 3.12235, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2447 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) = 4.512 | 4.512 | 4.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1042.0034 0 -1042.0034 -3821.3018 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8970 ave 8970 max 8970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8970 Ave neighs/atom = 58.2468 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) = 4.512 | 4.512 | 4.512 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 -1042.0034 -1042.0034 11.318847 68.09064 3.1358534 -3821.3018 -3821.3018 -162.65036 -11471.681 170.42634 2.5177213 148.63211 Loop time of 9.53674e-07 on 1 procs for 0 steps with 154 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 154 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1771 ave 1771 max 1771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8970 ave 8970 max 8970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8970 Ave neighs/atom = 58.2468 Neighbor list builds = 0 Dangerous builds = 0 154 -1042.00337628594 eV 2.51772129397501 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: Mo potential Atomic number: 42 Potential info: Mo potential Atomic number: 42