[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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