Changeset 4e219a3 for main_p.f

Timestamp:

09/05/08 11:49:43 (16 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

a52fb83

Parents:

229cc35

Message:

Update Lund init and BG/P compatibility.

• Moved call of init_lundff after initialization of the molecule. The Lund

force field needs the molecule to calculate the hydrophobicity matrix.

• Added bgp target to Makefile to compile SMMP on a BlueGene/P
• Split if statement in setmvs to avoid out-of-range warning for array

access.

• Changed setup of boundaries in Protein.zimmer() to match new version of

numpy.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@15 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• main_p.f (modified) (2 diffs)

main_p.f

@@ -127 +127 @@
       upchswitch=1
       rndord=.true.
-      if (ientyp.eq.2) call init_lundff
 !     =================================================================
 !     Distribute nodes to parallel tempering tasks
@@ -190 +189 @@
      &        fileNameMP(filebase, 6, 9, rep_id + 1))
       endif
+      call init_lund
+!     Must call init_lundff *after* molecule has been loaded.
+      if (ientyp.eq.2) call init_lundff
       if (ientyp.eq.3) call init_abgn
 
       nml = 1
+
 
 !     RRRRRRRRRRMMMMMMMMMMMMSSSSSSSSSSDDDDDDDDDDDDD