changed default for nstxout, nstvout and nstlog

trr output is not useful in many cases, so the default is now 0.
nstlog has been increased from 100 to 1000.

Change-Id: I705a3cd6e33dc8db8efe5fa780d699196853da20

diff --git a/share/html/online/mdp_opt.html b/share/html/online/mdp_opt.html
index 530e7f60f4d94852233384072e9737627a304046..cf6cf4713ee01faf6332fff8a34e21348915c0ff 100644 (file)
--- a/share/html/online/mdp_opt.html
+++ b/share/html/online/mdp_opt.html
@@ -337,15 +337,15 @@ Try several values!</dd>
 <hr>
 <h3>Output control</h3>
 <dl>
-<dt><b>nstxout: (100) [steps]</b></dt>
+<dt><b>nstxout: (0) [steps]</b></dt>
 <dd>frequency to write coordinates to output 
 <!--Idx-->trajectory file<!--EIdx-->, the last coordinates are always written</dd>
-<dt><b>nstvout: (100) [steps]</b></dt>
+<dt><b>nstvout: (0) [steps]</b></dt>
 <dd>frequency  to write velocities to output trajectory,
 the last velocities are always written</dd>
 <dt><b>nstfout: (0) [steps]</b></dt>
 <dd>frequency to write forces to output trajectory.</dd>
-<dt><b>nstlog: (100) [steps]</b></dt>
+<dt><b>nstlog: (1000) [steps]</b></dt>
 <dd>frequency to write energies to <!--Idx-->log file<!--EIdx-->,
 the last energies are always written</dd>
 <dt><b>nstcalcenergy: (-1)</b></dt>

diff --git a/src/kernel/readir.c b/src/kernel/readir.c
index fe55fc76fc7b5445e5ebae2b30c09932885d9459..ad739580dbdaf8909cf1496d6d17cd25332be9e1 100644 (file)
--- a/src/kernel/readir.c
+++ b/src/kernel/readir.c
@@ -896,12 +896,12 @@ void get_ir(const char *mdparin,const char *mdparout,
   /* Output options */
   CCTYPE ("OUTPUT CONTROL OPTIONS");
   CTYPE ("Output frequency for coords (x), velocities (v) and forces (f)");
-  ITYPE ("nstxout",    ir->nstxout,    100);
-  ITYPE ("nstvout",    ir->nstvout,    100);
+  ITYPE ("nstxout",    ir->nstxout,    0);
+  ITYPE ("nstvout",    ir->nstvout,    0);
   ITYPE ("nstfout",    ir->nstfout,    0);
   ir->nstcheckpoint = 1000;
   CTYPE ("Output frequency for energies to log file and energy file");
-  ITYPE ("nstlog",     ir->nstlog,     100);
+  ITYPE ("nstlog",     ir->nstlog,     1000);
   ITYPE ("nstcalcenergy",ir->nstcalcenergy,    -1);
   ITYPE ("nstenergy",   ir->nstenergy,  100);
   CTYPE ("Output frequency and precision for .xtc file");