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ctest correction to last update
[unres.git]
/
source
/
wham
/
src
/
make_ensemble1.F
diff --git
a/source/wham/src/make_ensemble1.F
b/source/wham/src/make_ensemble1.F
index
5d7b750
..
e9c0754
100644
(file)
--- a/
source/wham/src/make_ensemble1.F
+++ b/
source/wham/src/make_ensemble1.F
@@
-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
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
& +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
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
& +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
@@
-188,7
+188,7
@@
c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
& beta_h(ib,iparm)*etot-entfac(i)
potE(i,iparm)=etot
#ifdef DEBUG
& 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
& 1.0d0/(1.987d-3*beta_h(ib,iparm)),potE(i,iparm),
& -entfac(i),Fdimless(i)
#endif
@@
-336,7
+336,15
@@
c write (iout,*) "qfree",qfree
enddo
eini=fdimless(i)
call pdbout(iperm(i),temper,eini,enepot(i),efree,rmsdev)
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
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
#ifdef MPI
endif
#endif