X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fmake_ensemble1.F;h=5402f2c3b2d12a0a64032e7af591d250786f1540;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=5d7b750867c2f18493eb1fdd68c0875ba4c38b30;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git

diff --git a/source/wham/src/make_ensemble1.F b/source/wham/src/make_ensemble1.F
index 5d7b750..5402f2c 100644
--- a/source/wham/src/make_ensemble1.F
+++ b/source/wham/src/make_ensemble1.F
@@ -34,7 +34,7 @@
       character*5 ctemper
       integer ilen
       external ilen
-      real*4 Fdimless(MaxStr)
+      real*4 Fdimless(MaxStr),Fdimless_(MaxStr)
       double precision enepot(MaxStr)
       integer iperm(MaxStr)
       integer islice
@@ -166,7 +166,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
      &      +wvdwpp*evdw1
      &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &      +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &      +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &      +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
@@ -176,7 +176,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
      &      +ft(1)*welec*(ees+evdw1)
      &      +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &      +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &      +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &      +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &      +ft(2)*wturn3*eello_turn3
      &      +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
@@ -184,11 +184,11 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +wbond*estr
 #endif
 #ifdef MPI
-            Fdimless(i)=
+            Fdimless_(i)=
      &        beta_h(ib,iparm)*etot-entfac(i)
             potE(i,iparm)=etot
 #ifdef DEBUG
-            write (iout,*) i,indstart(me)+i-1,ib,
+            write (iout,*) 'EEE',i,indstart(me)+i-1,ib,
      &       1.0d0/(1.987d-3*beta_h(ib,iparm)),potE(i,iparm),
      &       -entfac(i),Fdimless(i)
 #endif
@@ -198,7 +198,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
 #endif
           enddo   ! i
 #ifdef MPI
-          call MPI_Gatherv(Fdimless(1),scount(me),
+          call MPI_Gatherv(Fdimless_(1),scount(me),
      &     MPI_REAL,Fdimless(1),
      &     scount(0),idispl(0),MPI_REAL,Master,
      &     WHAM_COMM, IERROR)
@@ -336,7 +336,15 @@ c          write (iout,*) "qfree",qfree
             enddo
             eini=fdimless(i)
             call pdbout(iperm(i),temper,eini,enepot(i),efree,rmsdev)
+cc          if (temper.eq.300.0d0) then
+cc          write(iout,*) 'Gral i=',iperm(i) ,eini,enepot(i),efree
+cc          flush(iout)
+cc          endif
           enddo
+cc          if (temper.eq.300.0d0) then
+cc          write(iout,*) 'Gral i=',i ,eini,enepot(i),efree
+cc          flush(iout)
+cc          endif
 #ifdef MPI
           endif
 #endif