[gmx-users] huge field.xvg output

Berk Hess gmx3 at hotmail.com
Thu Mar 11 09:05:02 CET 2010


mdrun prints the field strength to the file at every step.
If your field is constant, this is completely useless, since  it will just print
your input values every step.

You can make the file optional by a small change in src/mdlib/simutil.c:
--- a/src/mdlib/sim_util.c
+++ b/src/mdlib/sim_util.c
@@ -1295,7 +1295,8 @@ void init_md(FILE *fplog,

-                 if ((fp_field != NULL) && (ir->ex[XX].n || ir->ex[YY].n ||ir->
+                 if ((fp_field != NULL) && opt2bSet("-field",nfile,fnm) &&
+                     (ir->ex[XX].n || ir->ex[YY].n ||ir->ex[ZZ].n))
                          if(Flags & MD_APPENDFILES)

I made this change for the next release.


Date: Thu, 11 Mar 2010 13:03:20 +0600
From: ddubov at ngs.ru
To: gmx-users at gromacs.org
Subject: [gmx-users] huge field.xvg output

huge field.xvg output

Dear GMX'ers,

I'm watching electric field effect to small systems (~20 atoms). Simulations are rather long, about 200 ns, and the output is infrequent. Without electric fiels all is right. But when applying small field by the line in mdp-file:

E-x = 1 0.1 0.1

my output includes huge (more than 60Gb) file "field.xvg". I failed to find its description in manual. What is the purpose of this output, and how can I reduce its size?



 Dmitri                          mailto:ddubov at ngs.ru
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