MPICH2 and energy fixes in WHAM-M and Cluster-M.

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

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index cac8518..413817c 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -228,6 +228,8 @@ C
      &   +wturn3*fact(2)*gel_loc_turn3(i)
      &   +wturn6*fact(5)*gel_loc_turn6(i)
      &   +wel_loc*fact(2)*gel_loc_loc(i)
+c     &   +wsccor*fact(1)*gsccor_loc(i)
+c BYLA ROZNICA Z CLUSTER< OSTATNIA LINIA DODANA
       enddo
       endif
       return
@@ -359,11 +361,14 @@ C
       integer icant
       external icant
 cd    print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
+c ROZNICA z cluster
       do i=1,210
         do j=1,2
           eneps_temp(j,i)=0.0d0
         enddo
       enddo
+cROZNICA
+
       evdw=0.0D0
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
@@ -397,8 +402,11 @@ c           write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
             e2=fac*bb(itypi,itypj)
             evdwij=e1+e2
             ij=icant(itypi,itypj)
+c ROZNICA z cluster
             eneps_temp(1,ij)=eneps_temp(1,ij)+e1/dabs(eps0ij)
             eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps0ij
+c
+
 cd          sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
 cd          epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
 cd          write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')