Spaces:
Sleeping
Sleeping
| log log.elastic_T | |
| #################################### | |
| # 1st stage equilibration | |
| #################################### | |
| units real | |
| atom_style full | |
| boundary p p p | |
| bond_style harmonic | |
| angle_style harmonic | |
| dihedral_style fourier | |
| improper_style cvff | |
| pair_style lj/cut/coul/long 8.0 12.0 | |
| pair_modify mix arithmetic | |
| special_bonds amber | |
| neighbor 3.0 bin | |
| neigh_modify delay 0 every 1 | |
| kspace_style pppm 1e-6 | |
| read_data ../../OPTIMIZATION/${name}/${name}_eq2.data | |
| fix SHAKE3 all shake 1e-4 1000 0 m 1.0 | |
| fix NPT all npt temp 300 300 100 iso 1.0 1.0 1000 | |
| variable volume equal vol | |
| variable temperature equal temp | |
| variable energy equal etotal | |
| variable pressure equal press | |
| variable dens equal density | |
| fix propertiesPrint all print 100 "${temperature} ${energy} ${pressure} ${volume} ${dens}" file ${name}_npt_properties.dat screen no | |
| run 8000000 every 80000 "write_data eq2_*.data" | |
| unfix NPT | |
| unfix propertiesPrint | |
| unfix SHAKE3 | |
| clear | |
| shell cp ../../../2.Simulations/modulus_files/displace.mod . | |
| shell cp ../../../2.Simulations/modulus_files/post_vrh.mod . | |
| #################################### | |
| # 2nd Modulus Calculation | |
| #################################### | |
| include ../../../2.Simulations/modulus_files/in_1.elastic | |
| include ../../../2.Simulations/modulus_files/in_2.elastic | |
| include ../../../2.Simulations/modulus_files/in_3.elastic | |
| include ../../../2.Simulations/modulus_files/in_4.elastic | |
| include ../../../2.Simulations/modulus_files/in_5.elastic | |
| include ../../../2.Simulations/modulus_files/in_6.elastic | |
| include ../../../2.Simulations/modulus_files/in_7.elastic | |
| include ../../../2.Simulations/modulus_files/in_8.elastic | |
| include ../../../2.Simulations/modulus_files/in_9.elastic | |
| include ../../../2.Simulations/modulus_files/in_10.elastic | |
| include ../../../2.Simulations/modulus_files/in_11.elastic | |
| include ../../../2.Simulations/modulus_files/in_12.elastic | |
| include ../../../2.Simulations/modulus_files/in_13.elastic | |
| include ../../../2.Simulations/modulus_files/in_14.elastic | |
| include ../../../2.Simulations/modulus_files/in_15.elastic | |
| include ../../../2.Simulations/modulus_files/in_16.elastic | |
| include ../../../2.Simulations/modulus_files/in_17.elastic | |
| include ../../../2.Simulations/modulus_files/in_18.elastic | |
| include ../../../2.Simulations/modulus_files/in_19.elastic | |
| include ../../../2.Simulations/modulus_files/in_20.elastic | |
| include ../../../2.Simulations/modulus_files/in_21.elastic | |
| include ../../../2.Simulations/modulus_files/in_22.elastic | |
| include ../../../2.Simulations/modulus_files/in_23.elastic | |
| include ../../../2.Simulations/modulus_files/in_24.elastic | |
| include ../../../2.Simulations/modulus_files/in_25.elastic | |
| include ../../../2.Simulations/modulus_files/in_26.elastic | |
| include ../../../2.Simulations/modulus_files/in_27.elastic | |
| include ../../../2.Simulations/modulus_files/in_28.elastic | |
| include ../../../2.Simulations/modulus_files/in_29.elastic | |
| include ../../../2.Simulations/modulus_files/in_30.elastic | |
| include ../../../2.Simulations/modulus_files/in_31.elastic | |
| include ../../../2.Simulations/modulus_files/in_32.elastic | |
| include ../../../2.Simulations/modulus_files/in_33.elastic | |
| include ../../../2.Simulations/modulus_files/in_34.elastic | |
| include ../../../2.Simulations/modulus_files/in_35.elastic | |
| include ../../../2.Simulations/modulus_files/in_36.elastic | |
| include ../../../2.Simulations/modulus_files/in_37.elastic | |
| include ../../../2.Simulations/modulus_files/in_38.elastic | |
| include ../../../2.Simulations/modulus_files/in_39.elastic | |
| include ../../../2.Simulations/modulus_files/in_40.elastic | |
| include ../../../2.Simulations/modulus_files/in_41.elastic | |
| include ../../../2.Simulations/modulus_files/in_42.elastic | |
| include ../../../2.Simulations/modulus_files/in_43.elastic | |
| include ../../../2.Simulations/modulus_files/in_44.elastic | |
| include ../../../2.Simulations/modulus_files/in_45.elastic | |
| include ../../../2.Simulations/modulus_files/in_46.elastic | |
| include ../../../2.Simulations/modulus_files/in_47.elastic | |
| include ../../../2.Simulations/modulus_files/in_48.elastic | |
| include ../../../2.Simulations/modulus_files/in_49.elastic | |
| include ../../../2.Simulations/modulus_files/in_50.elastic | |
| include ../../../2.Simulations/modulus_files/in_51.elastic | |
| include ../../../2.Simulations/modulus_files/in_52.elastic | |
| include ../../../2.Simulations/modulus_files/in_53.elastic | |
| include ../../../2.Simulations/modulus_files/in_54.elastic | |
| include ../../../2.Simulations/modulus_files/in_55.elastic | |
| include ../../../2.Simulations/modulus_files/in_56.elastic | |
| include ../../../2.Simulations/modulus_files/in_57.elastic | |
| include ../../../2.Simulations/modulus_files/in_58.elastic | |
| include ../../../2.Simulations/modulus_files/in_59.elastic | |
| include ../../../2.Simulations/modulus_files/in_60.elastic | |
| include ../../../2.Simulations/modulus_files/in_61.elastic | |
| include ../../../2.Simulations/modulus_files/in_62.elastic | |
| include ../../../2.Simulations/modulus_files/in_63.elastic | |
| include ../../../2.Simulations/modulus_files/in_64.elastic | |
| include ../../../2.Simulations/modulus_files/in_65.elastic | |
| include ../../../2.Simulations/modulus_files/in_66.elastic | |
| include ../../../2.Simulations/modulus_files/in_67.elastic | |
| include ../../../2.Simulations/modulus_files/in_68.elastic | |
| include ../../../2.Simulations/modulus_files/in_69.elastic | |
| include ../../../2.Simulations/modulus_files/in_70.elastic | |
| include ../../../2.Simulations/modulus_files/in_71.elastic | |
| include ../../../2.Simulations/modulus_files/in_72.elastic | |
| include ../../../2.Simulations/modulus_files/in_73.elastic | |
| include ../../../2.Simulations/modulus_files/in_74.elastic | |
| include ../../../2.Simulations/modulus_files/in_75.elastic | |
| include ../../../2.Simulations/modulus_files/in_76.elastic | |
| include ../../../2.Simulations/modulus_files/in_77.elastic | |
| include ../../../2.Simulations/modulus_files/in_78.elastic | |
| include ../../../2.Simulations/modulus_files/in_79.elastic | |
| include ../../../2.Simulations/modulus_files/in_80.elastic | |
| include ../../../2.Simulations/modulus_files/in_81.elastic | |
| include ../../../2.Simulations/modulus_files/in_82.elastic | |
| include ../../../2.Simulations/modulus_files/in_83.elastic | |
| include ../../../2.Simulations/modulus_files/in_84.elastic | |
| include ../../../2.Simulations/modulus_files/in_85.elastic | |
| include ../../../2.Simulations/modulus_files/in_86.elastic | |
| include ../../../2.Simulations/modulus_files/in_87.elastic | |
| include ../../../2.Simulations/modulus_files/in_88.elastic | |
| include ../../../2.Simulations/modulus_files/in_89.elastic | |
| include ../../../2.Simulations/modulus_files/in_90.elastic | |
| include ../../../2.Simulations/modulus_files/in_91.elastic | |
| include ../../../2.Simulations/modulus_files/in_92.elastic | |
| include ../../../2.Simulations/modulus_files/in_93.elastic | |
| include ../../../2.Simulations/modulus_files/in_94.elastic | |
| include ../../../2.Simulations/modulus_files/in_95.elastic | |
| include ../../../2.Simulations/modulus_files/in_96.elastic | |
| include ../../../2.Simulations/modulus_files/in_97.elastic | |
| include ../../../2.Simulations/modulus_files/in_98.elastic | |
| include ../../../2.Simulations/modulus_files/in_99.elastic | |
| include ../../../2.Simulations/modulus_files/in_100.elastic | |