[gmx-users] trjcat -demux

[servaas michielssens]

Dear gromacs users,

I tried using trjcat like this:
trjcat -f gromacs*.trr -demux replica_index.xvg (see below for 
replica_index.xvg and logfile)

there are 20 trajectories containing each 2001 frames, with timestep of 
0.5ps (I checked it with gmxcheck).

The error:
Reading frame      60 time    1.500   Segmentation fault
(frame doesn't fit with the time...)


this is my replica_index.xvg file (it contains, 2001 lines with timestep of 
0.5ps):
0           0    1    2    3    4    5    6    7    8    9   10   11   12 
13   14   15   16   17   18   19
0.5         0    1    3    4    2    5    6    7    9   10    8   11   12 
13   14   16   15   17   19   18
.
.
.
.
999.5      12    0    6    1    4    3    8    5   18    9   13   16    2 
10   17    7   11   19   15   14
1000.0     12    0    6    1    4    3    8    5   18    9   13   16    2 
10   17    7   11   19   15   14


This is the logfile:
                              :-)  trjcat  (-:

Option     Filename  Type         Description
------------------------------------------------------------
  -f  gromacs20.trr  Input, Mult.
     gromacs210.trr
     gromacs211.trr
     gromacs212.trr
     gromacs213.trr
     gromacs214.trr
     gromacs215.trr
     gromacs216.trr
     gromacs217.trr
     gromacs218.trr
     gromacs219.trr
      gromacs21.trr
      gromacs22.trr
      gromacs23.trr
      gromacs24.trr
      gromacs25.trr
      gromacs26.trr
      gromacs27.trr
      gromacs28.trr
      gromacs29.trr               Generic trajectory: xtc trr trj gro g96 
pdb
  -o    trajout.xtc  Output, Mult. Generic trajectory: xtc trr trj gro g96 
pdb
  -n      index.ndx  Input, Opt.  Index file
-demux replica_index.xvg  Input, Opt!  xvgr/xmgr file

Option       Type   Value   Description
------------------------------------------------------
-[no]h       bool   no      Print help info and quit
-nice        int    19      Set the nicelevel
-tu          enum   ps      Time unit: ps, fs, ns, us, ms or s
-[no]xvgr    bool   yes     Add specific codes (legends etc.) in the output
                            xvg files for the xmgrace program
-b           time   -1      First time to use (ps)
-e           time   -1      Last time to use (ps)
-dt          time   0       Only write frame when t MOD dt = first time (ps)
-prec        int    3       Precision for .xtc and .gro writing in number of
                            decimal places
-[no]vel     bool   yes     Read and write velocities if possible
-[no]settime bool   no      Change starting time interactively
-nrepl       int    1       Number of replicas assumed to be numbered
                            consecutively. Only used with the -demux option
-[no]sort    bool   yes     Sort trajectory files (not frames)
-[no]keeplast  bool no      keep overlapping frames at end of trajectory
-[no]cat     bool   no      do not discard double time frames

Read 20 sets of 2000 points, dt = 0.5

trn version: GMX_trn_file (single precision)
Reading frame       0 time    0.000
Reading frame      60 time    1.500   Segmentation fault