working cluser DEBUG OFF

[unres.git] / source / cluster / wham / src-M / energy_p_new.F

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 8203cc4..6d5ec5a 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -50,7 +50,7 @@ C
 C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   106 continue
-      write(iout,*) "shield_mode",shield_mode,ethetacnstr 
+C      write(iout,*) "shield_mode",shield_mode,ethetacnstr 
       if (shield_mode.eq.1) then
        call set_shield_fac
       else if  (shield_mode.eq.2) then
@@ -111,7 +111,7 @@ c         print *,ecorr,ecorr5,ecorr6,eturn6
       if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then
          call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
       endif
-      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
+C      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
 #ifdef SPLITELE
       if (shield_mode.gt.0) then
       etot=fact(1)*wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2
@@ -878,7 +878,7 @@ C
       integer icant
       external icant
       integer xshift,yshift,zshift
-      logical energy_dec /.true./
+      logical energy_dec /.false./
 c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       evdw_t=0.0d0
@@ -1046,6 +1046,7 @@ c     &         aux*e2/eps(itypi,itypj)
 c            if (lprn) then
             sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
             epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+#ifdef DEBUG
             write (iout,'(2(a3,i3,2x),17(0pf7.3))')
      &        restyp(itypi),i,restyp(itypj),j,
      &        epsi,sigm,chi1,chi2,chip1,chip2,
@@ -1053,6 +1054,7 @@ c            if (lprn) then
      &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
      &        evdwij
              write (iout,*) "pratial sum", evdw,evdw_t
+#endif
 c            endif
             if (calc_grad) then
 C Calculate gradient components.
@@ -2141,6 +2143,12 @@ C 12/26/95 - for the evaluation of multi-body H-bonding interactions
           if (shield_mode.gt.0) then
 C          fac_shield(i)=0.4
 C          fac_shield(j)=0.6
+C#define DEBUG
+#ifdef DEBUG
+          write(iout,*) "ees_compon",i,j,el1,el2,
+     &    fac_shield(i),fac_shield(j)
+#endif
+C#undef DEBUG
           el1=el1*fac_shield(i)**2*fac_shield(j)**2
           el2=el2*fac_shield(i)**2*fac_shield(j)**2
           eesij=(el1+el2)
@@ -2928,6 +2936,7 @@ C Third- and fourth-order contributions from turns
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
       include 'COMMON.SHIELD'
+      include 'COMMON.CONTROL'
 
       dimension ggg(3)
       double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),