GROMACS version: 2019 or 2021
GROMACS modification: No
Hi all,
it seems that, since 2019, Gromacs is not writing into the pullf.xvg / pullx.xvg files during a rerun (gmx mdrun -rerun). I tried with 2019.6 and with 2021.1. The pullf.xvf / pullx.xvg files are created but after the xmgrace header no data is coming.
Until 2018, this works perfectly fine (tried with 2018.8 and 2016.5).
The mdp file looks like this:
pull = yes
pull-cylinder-r = 1.5
pull-constr-tol = 1e-06
pull-print-com = yes
pull-print-ref-value = yes
pull-print-components = yes
pull-nstxout = 1
pull-nstfout = 1
; Number of pull groups
pull_ngroups = 2
; Number of pull coordinates
pull_ncoords = 1
pull-group1-name = r_1
pull-group1-weights =
pull-group1-pbcatom = 25
pull-group2-name = r_2
pull-group2-pbcatom = 25
pull-coord1-type = umbrella
pull-coord1-potential-provider =
pull-coord1-geometry = direction
pull-coord1-groups = 1 2
pull-coord1-dim = N N Y
pull-coord1-origin = 0.0 0.0 0.0
pull-coord1-vec = 0 0 1
pull-coord1-start = no
pull-coord1-init = 0.24
pull-coord1-rate = 0.0088
pull-coord1-k = 1
pull-coord1-kB = 0
Is this a feature or bug?
Thanks,
Jochen