Revert default rlist/rvdw/rcoulomb to valid values of 1.0

This reverts the part of commit 103d98cf31f064cce7c6ec14fcccd081aa2bbfac
where the default values for rlist, rvdw, and rcoulomb were set
to -1 to enable automatic optimization with verlet kernels and "force
the user to think about the cutoff".
The main reason is that this change breaks the default grompp files
from working, which means it was no longer possible to use an empty
mdp file for quick tests. However, I also think it is against the
idea that the default values should be reasonable first tries - otherwise
we might as well change every single default value in the mdp file to
be invalid to force users to think.

Change-Id: I1c40ea5fefc31c6635f21ceefe4da5c1c350b755

diff --git a/share/html/online/mdp_opt.html b/share/html/online/mdp_opt.html
index 88a27c21bf34d45a72144314c9157cfe4758afb1..6ef530faf68909b57b7855d86211d6352451017c 100644 (file)
--- a/share/html/online/mdp_opt.html
+++ b/share/html/online/mdp_opt.html
@@ -542,7 +542,7 @@ For dynamics without temperature coupling or to override the buffer size,
 use <b>verlet-buffer-drift</b>=-1 and set <b>rlist</b> manually.</dd>
 
 <dt><b>rlist: (1) [nm]</b></dt>
-<dd>Cut-off distance for the short-range neighbor list, should be &ge; 0.
+<dd>Cut-off distance for the short-range neighbor list.
 With <b>cutoff-scheme</b>=<b>Verlet</b>, this is by default set by the
 <b>verlet-buffer-drift</b> option and the value of <b>rlist</b> is ignored.</dd>
 
@@ -716,8 +716,8 @@ affect the forces or the sampling.</dd>
 <dt><b>rcoulomb-switch: (0) [nm]</b></dt>
 <dd>where to start switching the Coulomb potential</dd>
 
-<dt><b>rcoulomb: (-1) [nm]</b></dt>
-<dd>distance for the Coulomb <!--Idx-->cut-off<!--EIdx-->, should be &ge; 0</dd>
+<dt><b>rcoulomb: (1) [nm]</b></dt>
+<dd>distance for the Coulomb <!--Idx-->cut-off<!--EIdx--></dd>
 
 <dt><b>epsilon-r: (1)</b></dt>
 <dd>The relative <!--Idx-->dielectric constant<!--EIdx-->.
@@ -787,8 +787,8 @@ affect the forces or the sampling.</dd>
 <dt><b>rvdw-switch: (0) [nm]</b></dt>
 <dd>where to start switching the LJ potential</dd>
 
-<dt><b>rvdw: (-1) [nm]</b></dt>
-<dd>distance for the LJ or Buckingham <!--Idx-->cut-off<!--EIdx-->, should be &ge; 0</dd>
+<dt><b>rvdw: (1) [nm]</b></dt>
+<dd>distance for the LJ or Buckingham <!--Idx-->cut-off<!--EIdx--></dd>
 
 <dt><b>DispCorr:</b></dt>
 <dd><dl compact></dd>

diff --git a/src/kernel/readir.c b/src/kernel/readir.c
index 0d473670583e4228f48839b858f0a1483b62ad81..3826994673b41e34b5487fdd8d7a585edca4707e 100644 (file)
--- a/src/kernel/readir.c
+++ b/src/kernel/readir.c
@@ -1621,7 +1621,7 @@ void get_ir(const char *mdparin,const char *mdparout,
   CTYPE ("a value of -1 means: use rlist");
   RTYPE("verlet-buffer-drift", ir->verletbuf_drift,    0.005);
   CTYPE ("nblist cut-off");
-  RTYPE ("rlist",      ir->rlist,      -1);
+  RTYPE ("rlist",      ir->rlist,      1.0);
   CTYPE ("long-range cut-off for switched potentials");
   RTYPE ("rlistlong",  ir->rlistlong,  -1);
   ITYPE ("nstcalclr",  ir->nstcalclr,  -1);
@@ -1633,7 +1633,7 @@ void get_ir(const char *mdparin,const char *mdparout,
   EETYPE("coulomb-modifier",   ir->coulomb_modifier,    eintmod_names);
   CTYPE ("cut-off lengths");
   RTYPE ("rcoulomb-switch",    ir->rcoulomb_switch,    0.0);
-  RTYPE ("rcoulomb",   ir->rcoulomb,   -1);
+  RTYPE ("rcoulomb",   ir->rcoulomb,   1.0);
   CTYPE ("Relative dielectric constant for the medium and the reaction field");
   RTYPE ("epsilon-r",   ir->epsilon_r,  1.0);
   RTYPE ("epsilon-rf",  ir->epsilon_rf, 0.0);
@@ -1642,7 +1642,7 @@ void get_ir(const char *mdparin,const char *mdparout,
   EETYPE("vdw-modifier",       ir->vdw_modifier,    eintmod_names);
   CTYPE ("cut-off lengths");
   RTYPE ("rvdw-switch",        ir->rvdw_switch,        0.0);
-  RTYPE ("rvdw",       ir->rvdw,       -1);
+  RTYPE ("rvdw",       ir->rvdw,       1.0);
   CTYPE ("Apply long range dispersion corrections for Energy and Pressure");
   EETYPE("DispCorr",    ir->eDispCorr,  edispc_names);
   CTYPE ("Extension of the potential lookup tables beyond the cut-off");