some corrections to previous commit from nostromo

now compiles on piasek4 with ifort

diff --git a/source/wham/src/DIMENSIONS.FREE b/source/wham/src/DIMENSIONS.FREE
index 85a618f..e69c722 100644 (file)
--- a/source/wham/src/DIMENSIONS.FREE
+++ b/source/wham/src/DIMENSIONS.FREE
@@ -2,9 +2,9 @@
       integer MaxQ,MaxQ1
       integer MaxR,MaxT_h
       integer MaxSlice
-      parameter (Max_Parm=32)
+      parameter (Max_Parm=16)
       parameter (MaxQ=4,MaxQ1=MaxQ+2)
-      parameter(MaxR=32,MaxT_h=32)
+      parameter(MaxR=16,MaxT_h=32)
       parameter(MaxSlice=40)
       integer MaxN
       parameter (MaxN=100)

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index a954783..e1fcea1 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -5605,7 +5605,7 @@ C The system gains extra energy.
 #ifdef DEBUG
               write (iout,*) "ecorr",i,j,i+1,j1,
      &               ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
-#undef DEBUG
+#endif
               n_corr=n_corr+1
             else if (j1.eq.j) then
 C Contacts I-J and I-(J+1) occur simultaneously. 

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 34b3210..a98f47c 100644 (file)
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -862,7 +862,11 @@ cd      write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
      &   1.0d0/dsqrt(sigma_d(ki,i)),ki=1,constr_homology)
        enddo
       endif
+#ifdef AIX
       call flush_(iout)
+#else 
+      call flush(iout)
+#endif
 c -----------------------------------------------------------------
       return
       end