[gmx-users] pull code in 5.1.2
Alex
nedomacho at gmail.com
Wed Mar 2 07:48:15 CET 2016
Hi all,
In the Game of Thrones, as soon as you learn characters' names, they get
brutally murdered. As soon as I got a good command of the pull code, an
mdp working perfectly in 5.0.4 crapped its pants in 5.1.2 (quoted
below). The latest manual no longer even has a syntax section for pull
code. 5.1.2 wasn't exactly my idea, we just got a new GPU node and the
admin installed it. Roll back to older version?
Thanks,
Alex
pull code section from a working mdp:
***
pull = umbrella
pull_geometry = direction-periodic
pull_coord1_vec = 0.0 0.0 -1.0
pull_start = yes
pull_ngroups = 1
pull_ncoords = 1
pull_coord1_groups = 0 1
pull_group1_name = JON_SNOWS_DEAD_BODY
pull_coord1_rate = 5.0e-5
pull_coord1_k = 1000
pull-nstxout = 1000
pull-nstfout = 1000
***
Complaints below. Curiously, they all point to the same line, and that
is a line nowhere near the pull code.
WARNING 1 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull_geometry' in parameter file
WARNING 2 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull_coord1_vec' in parameter file
WARNING 3 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull_start' in parameter file
WARNING 4 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull_ngroups' in parameter file
WARNING 5 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull_ncoords' in parameter file
WARNING 6 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull_coord1_groups' in parameter file
WARNING 7 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull_group1_name' in parameter file
WARNING 8 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull_coord1_rate' in parameter file
WARNING 9 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull_coord1_k' in parameter file
WARNING 10 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull-nstxout' in parameter file
WARNING 11 [file pull_300ns.mdp, line 51]:
Unknown left-hand 'pull-nstfout' in parameter file
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