Changeset 6650a56 for EXAMPLES

Timestamp:

11/19/09 11:29:38 (14 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

32289cd

Parents:

30644a9

Message:

Explicitly declare variables.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@32 26dc1dd8-5c4e-0410-9ffe-d298b4865968

Location:

EXAMPLES

Files:

• Makefile (modified) (3 diffs)
• multicanonical.f (modified) (3 diffs)

EXAMPLES/Makefile

@@ -17 +17 @@
 # Linker flags
 # Default flags, e.g., for gfortran, g77
-L_FLAGS=-O2 -g
+# L_FLAGS=-O2 -g
 # Flags for Intel's ifort
-# L_FLAGS=-O3 -axW -g
+L_FLAGS=-O3 -axW -g
 # FLAGS for Cray
 # L_FLAGS=-fastsse -Mipa
@@ -27 +27 @@
 # Compiler flags
 # Default flags, e.g., for gfortran, g77
-F_FLAGS=-c -O2 -g
+# F_FLAGS=-c -O2 -g
 # Flags for Intel's ifort
-# F_FLAGS=-c -O3 -axW -g
+F_FLAGS=-c -O3 -axW -g
 # Flags for debugging build
 # F_FLAGS=-c -O0 -g
@@ -38 +38 @@
 # F_FLAGS=-c -fPIC -O3 -funroll-loops -mmmx -msse2 -msse -march=i686 -malign-double -fomit-frame-pointer
 # Select your compiler
-F90=gfortran
-#F90=ifort
+# F90=gfortran
+F90=ifort
 #F90=pgf90
 #F90=xlf

EXAMPLES/multicanonical.f

@@ -31 +31 @@
 !     Change the following directory path to where you want to put SMMP
 !     libraries of residues. 
-      libdir='../SMMP/'
+      libdir='../../SMMP/'
 
 !!     Choose energy type with the following switch
@@ -58 +58 @@
       iabin = 1  ! =0: read from PDB-file
                  ! =1: ab Initio from sequence (& variables)
-      seqfile='enkefa.seq'
+      seqfile='1vp.seq'
 !      varfile='EXAMPLES/enkefa.var'
       varfile = ' '
@@ -77 +77 @@
       temp=1000.0
 
-      call mulcan_par(nsweeps, nup, temp, kmin, kmax, binWidth, l_iter)
+!      call mulcan_par(nsweeps, nup, temp, kmin, kmax, binWidth, l_iter)
 ! Uncomment the following three lines to perform a multi canonical simulation with
 ! the parameters stored in muca.d
-!       nmes = 1000
-!       call mulcan_sim(nmes, nsweeps, nmes, nup, kmin, kmax, binWidth, 
-!      &                l_iter)
+       nmes = 1000
+       call mulcan_sim(nmes, nsweeps, nmes, nup, kmin, kmax, binWidth, 
+     &                l_iter)
       end program multicanonical_main