print "============== $x ==================" ============== 4.2 ================== lattice fcc $x lattice fcc 4.2 Lattice spacing in x,y,z = 4.2 4.2 4.2 region box block 0 2 0 2 0 2 create_box 1 box Created orthogonal box = (0 0 0) to (8.4 8.4 8.4) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 32 atoms pair_style reax/c al_control pair_coeff * * ffield.reax.Al_Al0_AlN 7 fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c mass 1 26.98 neighbor 2.5 bin neigh_modify every 1 delay 5 check yes variable N equal atoms variable v equal vol/v_N variable pr equal press*0.000101325 #in GPa variable en equal etotal/v_N thermo 1 #compute 3 all pe/atom thermo_style custom v_v press v_pr v_en etotal fix output all print 1 '${x} ${en} ${v} ${pr}' append Al.txt title "" run 1 Memory usage per processor = 4.00921 Mbytes v Press pr en TotEng 18.522 -74506.72 -7.5493934 -77.253766 -2472.1205 4.2 -77.25376561410134002 18.522000000000002018 -7.5493933576693308396 18.522 -74506.72 -7.5493934 -77.253766 -2472.1205 Loop time of 0.027894 on 1 procs for 1 steps with 32 atoms Pair time (%) = 0.0270262 (96.8888) Neigh time (%) = 0 (0) Comm time (%) = 1.78814e-05 (0.0641048) Outpt time (%) = 2.09808e-05 (0.0752162) Other time (%) = 0.000828981 (2.9719) Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1655 ave 1655 max 1655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13200 ave 13200 max 13200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13200 Ave neighs/atom = 412.5 Neighbor list builds = 0 Dangerous builds = 0 print 'OK' OK clear next x jump in.Al