Water micro and bere and lang with gly working with D lang not

[unres4.git] / source / unres / MCM_MD.F90

diff --git a/source/unres/MCM_MD.F90 b/source/unres/MCM_MD.F90
index 657f082..090a7d6 100644 (file)
--- a/source/unres/MCM_MD.F90
+++ b/source/unres/MCM_MD.F90
@@ -344,9 +344,12 @@
       real(kind=8),dimension(0:n_ene) :: energia,energia_ave
 
 !!! local variables -el
-      integer :: i,ii,kkk,it,j,nacc,nfun,ijunk,indmin,indmax,&
+      integer :: i,ii,kkk,it,j,nacc,ijunk,indmin,indmax,&
             ISWEEP,Kwita,iretcode,indeold,iene,noverlap,&
             irep,nstart_grow,inde
+#ifndef LBFGS
+      integer :: nfun
+#endif
       real(kind=8) :: facee,conste,ejunk,etot,rms,co,frac,&
        deix,dent,sold,scur,runtime
 !
@@ -1084,8 +1087,11 @@
       real(kind=8),dimension(0:n_ene) :: energia,energia_ave
 !
 !!! local variables - el
-      integer :: i,j,it,ii,iproc,nacc,ISWEEP,nfun,indmax,indmin,ijunk,&
+      integer :: i,j,it,ii,iproc,nacc,ISWEEP,indmax,indmin,ijunk,&
             Kwita,indeold,imdmax,inde,iretcode,nstart_grow,noverlap
+#ifndef LBFGS
+      integer :: nfun
+#endif
       real(kind=8) :: facee,conste,ejunk,etot,sold,frac,runtime,&
                  frac_ave,rms_ave,etot_ave,scur,from_pool,co,rms
 
@@ -3063,7 +3069,7 @@
       do i=1,nside_move
         ii=ind_side(i)
         iti=itype(ii,1)
-        call gen_side(iti,theta(ii+1),alph(ii),omeg(ii),fail)
+        call gen_side(iti,theta(ii+1),alph(ii),omeg(ii),fail,1)
         if (fail) then
           isctry=isctry+1
           if (isctry.gt.1000) then
@@ -3084,7 +3090,7 @@
 ! THETA move
   400 end_select=iran_num(3,nres)
       theta_new=gen_theta(itype(end_select,1),phi(end_select),&
-                          phi(end_select+1))
+                          phi(end_select+1),1)
       if (print_mc.gt.1) write (iout,'(a,i3,a,f8.3,a,f8.3)') &
        'Theta ',end_select,' moved from',theta(end_select)*rad2deg,&
        ' to ',theta_new*rad2deg