3d replica issue

[haoyuanchen]

Hi Antons,

It seems that the replicas are not initiated correctly. Below is from a 3d (T,S,U) run with 2x2x2 replicas. We can see that replica 0 and 1, 2 and 3, 4 and 5, 6 and 7 have exactly the same parameters.

0 temp0 = 300, ig = -1, saltcon = 0.0, &rst iat=49,55,57,59 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / 1 temp0 = 300, ig = -1, saltcon = 0.0, &rst iat=49,55,57,59 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / 2 temp0 = 300, ig = -1, saltcon = 1.0, &rst iat=49,55,57,59 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / 3 temp0 = 300, ig = -1, saltcon = 1.0, &rst iat=49,55,57,59 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / 4 temp0 = 600, ig = -1, saltcon = 0.0, &rst iat=49,55,57,59 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 / 5 temp0 = 600, ig = -1, saltcon = 0.0, &rst iat=49,55,57,59 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 / 6 temp0 = 600, ig = -1, saltcon = 1.0, &rst iat=49,55,57,59 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 / 7 temp0 = 600, ig = -1, saltcon = 1.0, &rst iat=49,55,57,59 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 /

What we probably should have is:

0 temp0 = 300, ig = -1, saltcon = 0.0, &rst iat=49,55,57,59 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / 1 temp0 = 300, ig = -1, saltcon = 0.0, &rst iat=49,55,57,59 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 / 2 temp0 = 300, ig = -1, saltcon = 1.0, &rst iat=49,55,57,59 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / 3 temp0 = 300, ig = -1, saltcon = 1.0, &rst iat=49,55,57,59 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 / 4 temp0 = 600, ig = -1, saltcon = 0.0, &rst iat=49,55,57,59 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / 5 temp0 = 600, ig = -1, saltcon = 0.0, &rst iat=49,55,57,59 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 / 6 temp0 = 600, ig = -1, saltcon = 1.0, &rst iat=49,55,57,59 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / 7 temp0 = 600, ig = -1, saltcon = 1.0, &rst iat=49,55,57,59 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 /

Thanks!

[haoyuanchen]

Also, in the (T,U,U) run, the replicas are not assigned with correct parameters. Below is from a 2x2x2 run with the default parameters:

dihedral &rst iat=49,55,57,59 r1=0.0 r2=140.0 r3=140.0 r4=300.0 rk2=100 rk3=100 / &rst iat=55,57,59,61 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / dihedral &rst iat=49,55,57,59 r1=0.0 r2=140.0 r3=140.0 r4=300.0 rk2=100 rk3=100 / &rst iat=55,57,59,61 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / dihedral &rst iat=49,55,57,59 r1=0.0 r2=140.0 r3=140.0 r4=300.0 rk2=100 rk3=100 / &rst iat=55,57,59,61 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / dihedral &rst iat=49,55,57,59 r1=0.0 r2=140.0 r3=140.0 r4=300.0 rk2=100 rk3=100 / &rst iat=55,57,59,61 r1=0.0 r2=200.0 r3=200.0 r4=300.0 rk2=100 rk3=100 / dihedral &rst iat=49,55,57,59 r1=0.0 r2=160.0 r3=160.0 r4=300.0 rk2=100 rk3=100 / &rst iat=55,57,59,61 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 / dihedral &rst iat=49,55,57,59 r1=0.0 r2=160.0 r3=160.0 r4=300.0 rk2=100 rk3=100 / &rst iat=55,57,59,61 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 / dihedral &rst iat=49,55,57,59 r1=0.0 r2=160.0 r3=160.0 r4=300.0 rk2=100 rk3=100 / &rst iat=55,57,59,61 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 / dihedral &rst iat=49,55,57,59 r1=0.0 r2=160.0 r3=160.0 r4=300.0 rk2=100 rk3=100 / &rst iat=55,57,59,61 r1=0.0 r2=220.0 r3=220.0 r4=300.0 rk2=100 rk3=100 /

The first 4 replicas have exactly the same parameters, so do the other 4.

Thanks!

[antonst]

Thanks! There was index mistake. Can you please verify that latest commit addresses this issue?

[haoyuanchen]

Yes, the latest commit solved this issue. Thanks!