character*2 licz2
character*3 licz3
character*128 nazwa
+ character*30 frm_write
integer ilen
external ilen
-
write(licz2,'(bz,i2.2)') islice
nbin1 = 1.0d0/delta
write (iout,'(//80(1h-)/"Solving WHAM equations for slice",
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
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
do i=1,nR(ib,iparm)
fi(i,ib,iparm)=fi(i,ib,iparm)-avefi
enddo
- write (iout,'(8f10.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
- write (iout,'(8f10.5)') (f(i,ib,iparm),i=1,nR(ib,iparm))
+ write (iout,'(6f15.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
+ write (iout,'(6f15.5)') (f(i,ib,iparm),i=1,nR(ib,iparm))
enddo
enddo
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
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
do i=1,nParmSet
write (iout,*) "Parameter set",i
do j=1,nT_h(i)
- write (iout,*) j,PotEmin_all(j,i)
+ write (iout,*) j,1.0d0/(1.987d-3*beta_h(j,i)),
+ & PotEmin_all(j,i)
enddo
enddo
write (iout,*) "potEmin_min",potEmin_min
c write (iout,*) "ftbis",ftbis
betaT=1.0d0/(1.987D-3*betaT)
if (betaT.ge.beta_h(1,iparm)) then
- potEmin=potEmin_all(1,iparm)
-c write(iout,*) "first",temper,potEmin
- else if (betaT.lt.beta_h(nT_h(iparm),iparm)) then
- potEmin=potEmin_all(nT_h(iparm),iparm)
-c write (iout,*) "last",temper,potEmin
+ potEmin=potEmin_all(1,iparm)+
+ & (potEmin_all(1,iparm)-potEmin_all(2,iparm))/
+ & (1.0/beta_h(1,iparm)-1.0/beta_h(2,iparm))*
+ & (1.0/betaT-1.0/beta_h(1,iparm))
+#ifdef DEBUG
+ write(iout,*) "first",temper,potEmin
+#endif
+ else if (betaT.le.beta_h(nT_h(iparm),iparm)) then
+ potEmin=potEmin_all(nT_h(iparm),iparm)+
+ &(potEmin_all(nT_h(iparm),iparm)-potEmin_all(nT_h(iparm)-1,iparm))/
+ &(1.0/beta_h(nT_h(iparm),iparm)-1.0/beta_h(nT_h(iparm)-1,iparm))*
+ &(1.0/betaT-1.0/beta_h(nt_h(iparm),iparm))
+#ifdef DEBUG
+ write (iout,*) "last",temper,potEmin
+#endif
else
do l=1,nT_h(iparm)-1
if (betaT.le.beta_h(l,iparm) .and.
& betaT.gt.beta_h(l+1,iparm)) then
potEmin=potEmin_all(l,iparm)
-c write (iout,*) "l",l,
-c & betaT,1.0d0/(1.987D-3*beta_h(l,iparm)),
-c & 1.0d0/(1.987D-3*beta_h(l+1,iparm)),temper,potEmin
+#ifdef DEBUG
+ write (iout,*) "l",l,
+ & betaT,1.0d0/(1.987D-3*beta_h(l,iparm)),
+ & 1.0d0/(1.987D-3*beta_h(l+1,iparm)),temper,potEmin
+#endif
exit
endif
enddo
endif
-c write (iout,*) ib," PotEmin",potEmin
+#ifdef DEBUG
+ write (iout,*) "k",k," potEmin",potEmin
+#endif
#ifdef SPLITELE
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
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
endif
enddo
endif
+
+c write (iout,*) "i",i," potEmin",potEmin
+
sumE(i,iparm)=sumE(i,iparm)/sumW(i,iparm)
sumEbis(i,iparm)=(startGridT+i*delta_T)*sumEbis(i,iparm)/
& sumW(i,iparm)
write (iout,*)
write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
& sumW(i,iparm),sumE(i,iparm)
- write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
- write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
+ write(frm_write,'( "(",i3,"e15.5,$)" )' ) nQ+2
+ write (34,frm_write) (sumQ(j,i,iparm),j=1,nQ+2)
+ write(frm_write,'( "(",i3,"e15.5,$)" )' ) (nQ+2)*2+1
+ write (34,frm_write) sumEsq(i,iparm)-sumEbis(i,iparm),
& (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
write (34,*)
enddo