[gmx-users] mdrun append problem

[Chandan Choudhury]

Hello gmxusers  !!

gmxcheck on #spc_25_eq.trr prints: (#spc_25_eq.trr is the renamed from
#spc_25_eq.trr.1#. mdrun was stopped due to insufficient space)

Checking file #spc_25_eq.trr
trn version: GMX_trn_file (single precision)
Reading frame       0 time 2000.000
# Atoms  33885
Reading frame     200 time 3000.000
WARNING: Incomplete frame: nr 214 time 3070


Item        #frames Timestep (ps)
Step           214    5
Time           214    5
Lambda         214    5
Coords         214    5
Velocities     214    5
Forces           0
Box            214    5

on restarting the mdrun from state.cpi

mdrun -s spc_25_eq.tpr -cpi state.cpi -c  spc_25_eq.pdb -o spc_25_eq.trr -e
spc_25_eq.edr -g spc_25_eq.log  -append yes


gmxcheck on spc_25_eq.trr prints:

Checking file spc_25_eq.trr
trn version: GMX_trn_file (single precision)
Reading frame       0 time 2000.000
# Atoms  33885
Last frame         13 time 2065.000


Item        #frames Timestep (ps)
Step            14    4.99999
Time            14    4.99999
Lambda          14    4.99999
Coords          14    4.99999
Velocities      14    4.99999
Forces           0
Box             14    4.99999

It seems that the -append command didn't append. How can the appending be
done.


Chandan

--
Chandan kumar Choudhury
NCL, Pune
INDIA
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