wham debug off and bug fix for dtriss =0

diff --git a/source/unres/src_MD-M/ssMD.F b/source/unres/src_MD-M/ssMD.F
index 30fc811..dceec72 100644 (file)
--- a/source/unres/src_MD-M/ssMD.F
+++ b/source/unres/src_MD-M/ssMD.F
@@ -1959,6 +1959,7 @@ c      integer itypi,itypj,k,l
       double precision ssA,ssB,ssC,ssXs
       double precision ssxm,ljxm,ssm,ljm
       double precision d_ssxm(1:3),d_ljxm(1:3),d_ssm(1:3),d_ljm(1:3)
+      eij=0.0
       if (dtriss.eq.0) return
       i=resi
       j=resj

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index 913c2e1..c4f1f45 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -202,9 +202,9 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
 c              call intout
-          write (iout,*) "The Cartesian geometry is:"
-          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
-          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
+C          write (iout,*) "The Cartesian geometry is:"
+C          write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
+C          write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
               call pdbout(indstart(me1)+iii,
      & 1.0d0/(1.987D-3*beta_h(ib,ipar)),
      &energia(0),eini,0.0d0,0.0d0)

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 2418fd3..44e5cba 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -823,8 +823,8 @@ C
             IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
               call dyn_ssbond_ene(i,j,evdwij)
               evdw=evdw+evdwij
-            write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
-     &                        'evdw',i,j,evdwij,' ss',evdw,evdw_t
+C            write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+C     &                        'evdw',i,j,evdwij,' ss',evdw,evdw_t
 C triple bond artifac removal
              do k=j+1,iend(i,iint)
 C search over all next residues
@@ -835,8 +835,8 @@ C              write(iout,*) 'k=',k
 C call the energy function that removes the artifical triple disulfide
 C bond the soubroutine is located in ssMD.F
               evdw=evdw+evdwij
-             write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
-     &                        'evdw',i,j,evdwij,'tss',evdw,evdw_t
+C             write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+C     &                        'evdw',i,j,evdwij,'tss',evdw,evdw_t
               endif!dyn_ss_mask(k)
              enddo! k
             ELSE