Hello,
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/[email protected]/msg18278.html), but it is
unresolved.Please, could anyone help me?Thank you very much, Rebeca GarcíaParc
Cientific de [email protected]
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