diff --git a/test/01_run_std/in.011 b/test/01_run_std/in.011 index 775770f8e..72bc0d0b6 100644 --- a/test/01_run_std/in.011 +++ b/test/01_run_std/in.011 @@ -1,45 +1,46 @@ timers off units real atom_style full boundary p p p dielectric 1 special_bonds lj/coul 0.0 0.0 1.0 pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 bond_style harmonic angle_style harmonic dihedral_style harmonic improper_style none kspace_style pppm 0.001 read_data data.dreiding pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 pair_modify mix arithmetic neighbor 2.0 multi neigh_modify every 2 delay 4 check yes variable input index in.ch3oh.box.dreiding variable sname index ch3oh.box.dreiding compute hb all pair hbond/dreiding/lj variable C_hbond equal c_hb[1] #number hbonds variable E_hbond equal c_hb[2] #hbond energy thermo 100 thermo_style custom step etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol #thermo_modify line multi format float %14.6f velocity all create 300.0 87287 loop geom fix f1 all nve +run 0 post no info all run 1000