[gmx-users] problem with variable fio in REMD

Rebeca García Fandiño regafan at hotmail.com
Tue Feb 17 15:49:08 CET 2009

I am trying to do Replica Exchange with 50 replicas, but I am having problems when using trjcat with -demux.
trjcat -f mdA_0.xtc mdA_1.xtc mdA_2.xtc mdA_3.xtc mdA_4.xtc mdA_5.xtc mdA_6.xtc mdA_7.xtc mdA_8.xtc mdA_9.xtc mdA_10.xtc mdA_11.xtc mdA_12.xtc mdA_13.xtc mdA_14.xtc mdA_15.xtc mdA_16.xtc mdA_17.xtc mdA_18.xtc mdA_19.xtc mdA_20.xtc mdA_21.xtc mdA_22.xtc mdA_23.xtc mdA_24.xtc mdA_25.xtc mdA_26.xtc mdA_27.xtc mdA_28.xtc mdA_29.xtc mdA_30.xtc mdA_31.xtc mdA_32.xtc mdA_33.xtc mdA_34.xtc mdA_35.xtc mdA_36.xtc mdA_37.xtc mdA_38.xtc mdA_39.xtc mdA_40.xtc mdA_41.xtc mdA_42.xtc mdA_43.xtc mdA_44.xtc mdA_45.xtc mdA_46.xtc mdA_47.xtc mdA_48.xtc mdA_49.xtc -o trajout_A.xtc -demux replica_index.xvg
I get the replica_index.xvg from demux.pl mdA_0.log. The calculation finishes with this error: 
 Read 50 sets of 500 points, dt = 2

Reading frame     300 time   12.000
Program trjcat, VERSION 3.3.99_development_20080718
Source code file: gmxfio.c, line: 822

Range checking error:
Variable fio has value 268369076. It should have been within [ 0 .. 51 ]

-------------------------------------------------------I have found an error analogous to this in the mail archive (http://www.mail-archive.com/gmx-users@gromacs.org/msg18278.html), but it is unresolved.Please, could anyone help me?Thank you very much, Rebeca GarcíaParc Cientific de Barcelonaregafan at hotmail.com
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