[gmx-users] Error using -demux flag in trjcat (development version)
Robert Johnson
bobjohnson1981 at gmail.com
Mon Jan 22 18:43:38 CET 2007
Hello everyone,
I recently ran a replica exchange calculation using the development
version of Gromacs. I used the demux.pl script to generate the two
.xvg files. I am trying to feed the replica_index.xvg file to trjcat,
but I'm getting a strange error message that I don't understand. Here
is the command and error message:
trjcat -f traj[0-9]{,[0-9]}.xtc -demux replica_index.xvg
Program trjcat, VERSION 3.3.99_development_20060330
Source code file: gmx_trjcat.c, line: 296
Fatal error:
Demuxing the same replica 1 twice at time 2.400000
An excerpt of the index_replica.xvg file is shown below. I'm saving
coordinates and attempting replica exchange swaps every 0.6 ps. Does
anyone know what this error message means and how I fix it?
Thanks,
Bob Johnson
0 0 1 2 3 4 5 6 7 8 9 10 11
12 13 14 15 16 17 18 19 20 21 22 23 24 25
26 27 28 29 30 31 32 33 34 35 36 37 38 39
40 41 42 43 44 45 46 47 48 49 50 51 52 53
54 55 56 57 58 59 60 61 62 63
0.6 1 0 3 2 4 5 6 7 9 8 10 11
12 13 14 15 16 17 18 19 20 21 22 23 24 25
26 27 28 29 30 31 32 33 35 34 37 36 38 39
40 41 42 43 44 45 46 47 49 48 50 51 53 52
54 55 56 57 58 59 61 60 62 63
1.2 1 0 3 2 4 5 6 7 9 8 10 11
12 13 14 15 16 17 18 19 20 22 21 24 23 25
26 27 28 29 30 31 32 33 35 34 37 38 36 39
40 41 42 43 44 45 46 49 47 48 50 53 51 52
54 56 55 57 58 59 61 60 62 63
1.8 1 0 3 2 4 5 6 7 8 9 10 11
12 13 14 15 16 17 19 18 20 22 21 24 23 25
26 27 28 29 30 31 32 33 35 34 37 38 39 36
40 41 43 42 44 45 46 49 48 47 50 53 52 51
54 56 57 55 58 59 61 60 63 62
2.4 1 0 3 2 4 5 6 7 8 9 10 11
12 13 14 15 16 17 19 18 20 21 22 24 23 25
26 28 27 29 30 32 31 35 33 34 37 38 39 36
40 43 41 44 42 46 45 48 49 50 47 53 52 51
54 56 57 58 55 61 59 60 63 62
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