dimension 3 units real #... (Angstrom, Kcal/mol) boundary p p p atom_modify map array sort 0 2.0 atom_style charge #-----atom definition --------# lattice fcc 4.05 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1 Lattice spacing in x,y,z = 5.72756 6.61362 7.01481 region addition prism 0 5.72756493 0 4.96021673 0.0 7.014805770 2.86378246 0 0 units box #lattice fcc 4.05 #region addition block 0 1 0 1 0 1 create_box 1 addition Created triclinic box = (0 0 0) to (5.72756 4.96022 7.01481) with tilt (2.86378 0 0) 1 by 1 by 1 MPI processor grid create_atoms 1 region addition Created 12 atoms mass 1 26.98 #mass 2 16 #-------settings-----------# #replicate 4 4 1 neighbor 2.5 bin neigh_modify every 1 delay 0 check yes pair_style reax/c al_control #pair_coeff * * ffield.reax.Al 7 pair_coeff * * ffield.reax.Al_Al0_AlN 7 compute eng all pe/atom compute eatoms all reduce sum c_eng fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c fix 2 all box/relax iso 0.0 vmax 10e-3 thermo 1 thermo_style custom step cella cellb cellc cellalpha cellbeta cellgamma lx ly lz xy c_eatoms thermo_modify norm yes minimize 1.0e-25 1.0e-25 5000 10000 Memory usage per processor = 5.84254 Mbytes Step Cella Cellb Cellc CellAlpha CellBeta CellGamma Lx Ly Lz Xy eatoms 0 5.7275649 5.7275649 7.0148058 90 90 60 5.7275649 4.9602167 7.0148058 2.8637825 -74.554717 1 5.6702893 5.6846623 6.9446577 90 90 59.750029 5.6702893 4.9106146 6.9446577 2.8637825 -74.66143 2 5.6631298 5.6793071 6.9358892 90 90 59.718517 5.6631298 4.9044143 6.9358892 2.8637825 -74.663267 3 5.6629061 5.6791398 6.9356152 90 90 59.717531 5.6629061 4.9042205 6.9356152 2.8637825 -74.663281 4 5.6628502 5.679098 6.9355467 90 90 59.717285 5.6628502 4.9041721 6.9355467 2.8637825 -74.663285 5 5.6628222 5.6790771 6.9355124 90 90 59.717162 5.6628222 4.9041479 6.9355124 2.8637825 -74.663286 6 5.6628187 5.6790745 6.9355082 90 90 59.717146 5.6628187 4.9041448 6.9355082 2.8637825 -74.663286 7 5.6628187 5.6790745 6.9355082 90 90 59.717146 5.6628187 4.9041448 6.9355082 2.8637825 -74.663286 Loop time of 3.14781 on 1 procs for 7 steps with 12 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.5547169693 -74.6632862408 -74.6632862408 Force two-norm initial, final = 221.016 8.96872 Force max component initial, final = 221.016 8.96872 Final line search alpha, max atom move = 1.06333e-09 9.53674e-09 Iterations, force evaluations = 7 73 Pair time (%) = 3.11258 (98.881) Neigh time (%) = 0 (0) Comm time (%) = 0.00189328 (0.060146) Outpt time (%) = 0.000554085 (0.0176022) Other time (%) = 0.032778 (1.0413) Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2104 ave 2104 max 2104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6294 ave 6294 max 6294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6294 Ave neighs/atom = 524.5 Neighbor list builds = 0 Dangerous builds = 0 unfix 2 minimize 1.0e-25 1.0e-25 5000 10000 Memory usage per processor = 5.91883 Mbytes Step Cella Cellb Cellc CellAlpha CellBeta CellGamma Lx Ly Lz Xy eatoms 7 5.6628187 5.6790745 6.9355082 90 90 59.717146 5.6628187 4.9041448 6.9355082 2.8637825 -74.663286 8 5.6628187 5.6790745 6.9355082 90 90 59.717146 5.6628187 4.9041448 6.9355082 2.8637825 -74.663286 9 5.6628187 5.6790745 6.9355082 90 90 59.717146 5.6628187 4.9041448 6.9355082 2.8637825 -74.663286 Loop time of 0.191741 on 1 procs for 2 steps with 12 atoms Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -74.6632862407 -74.6632862407 -74.6632862407 Force two-norm initial, final = 5.92824e-07 0.000133302 Force max component initial, final = 2.31356e-07 4.04766e-05 Final line search alpha, max atom move = 0.5 2.02383e-05 Iterations, force evaluations = 2 3 Pair time (%) = 0.1898 (98.9878) Neigh time (%) = 0 (0) Comm time (%) = 0.000135183 (0.0705031) Outpt time (%) = 0.000135899 (0.0708761) Other time (%) = 0.00166965 (0.870782) Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2104 ave 2104 max 2104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6294 ave 6294 max 6294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6294 Ave neighs/atom = 524.5 Neighbor list builds = 0 Dangerous builds = 0 #variable natoms equal "count(all)" #variable teng equal "c_eatoms" #variable length equal "lx/8" #variable ecoh equal "v_teng/v_natoms*0.043" #variable tilt equal "xy/4" #print "Total energy (eV) = ${teng};" #print "Number of atoms = ${natoms};" #print "Lattice constant (Angstoms) = ${length};" #print "Cohesive energy (eV) = ${ecoh};" #print "tilt=${tilt}" #print 'DONE'