units metal dimension 3 atom_style atomic boundary p p p read_data fulleriteC60pc.in mass 1 12.0 pair_style airebo 3.0 1 1 pair_coeff * * CH.airebo C group fuller id 1228 1220 1308 1316 1324 1332 1340 1236 1436 1196 1204 1276 1420 1284 1292 1300 1428 1044 1412 1036 1172 1404 1396 980 988 1052 1060 1252 1260 1244 1180 1068 1348 1356 1364 1076 996 1380 1372 1084 1164 1156 1148 1140 1092 1004 1100 1108 1132 1124 964 1388 1012 1020 1116 1028 972 1188 1212 1268 #ячейка в центре velocity all create 0.01 383123 loop all compute myPress all stress/atom NULL fix 11 all nvt temp 0.01 0.01 0.05 thermo 1000 thermo_style custom step temp etotal pe press vol density lx ly lz pxx pyy pzz pxy pxz pyz dump GA10K all custom 1000 C60.lammpstrj id type x y z dump elem fuller custom 1000 fuller.lammpstrj id type x y z dump 3 fuller custom 1000 stressF.*.dump id x y z c_myPress[*] timestep 0.0002 ### Store final cell length for strain calculations variable tmp equal "lx" variable L0 equal ${tmp} print "Initial Length, L0: ${L0}" ###################################### # DEFORMATION reset_timestep 0 # Output strain and stress info to file # for units metal, pressure is in [bars] = 100 [kPa] = 1/10000 [GPa] # p2, p3, p4, p5 are in GPa variable strain equal "(lx - v_L0)/v_L0" variable t equal "step" variable p1 equal "-v_strain" variable r equal "density" variable p2 equal "-pxx/10000" variable p3 equal "-pyy/10000" variable p4 equal "-pzz/10000" variable p5 equal "-press/10000" fix def1 all print 100 "${t} ${p1} ${r} ${p2} ${p3} ${p4} ${p5}" file F60.def1.txt screen no fix 1 all deform 1 x erate -0.05 run 60000 unfix 1 write_restart C60def.restart clear