X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fwham_calc1.F;h=314644809179e868ebbcdb1026be418d3fb8c4eb;hb=bc27be28c0f615715d987e1e9d1f0d9b261c4496;hp=5783bd4cdd5c403d911f4b9e6e2e1d80d1e34523;hpb=f211e39863141d65a2101b6be85b62cdcb12bb67;p=unres.git diff --git a/source/wham/src/wham_calc1.F b/source/wham/src/wham_calc1.F index 5783bd4..3146448 100644 --- a/source/wham/src/wham_calc1.F +++ b/source/wham/src/wham_calc1.F @@ -38,6 +38,7 @@ c parameter (MaxHdim=200000) parameter (MaxPoint=MaxStr, & MaxPointProc=MaxStr_Proc) double precision finorm_max,potfac,entmin,entmax,expfac,vf + double precision entfac_min,entfac_min_t parameter (finorm_max=1.0d0) integer islice integer i,ii,j,jj,k,kk,l,m,ind,iter,t,tmax,ient,ientmax,iln @@ -48,7 +49,8 @@ c parameter (MaxHdim=200000) double precision energia(0:max_ene) #ifdef MPI integer tmax_t,upindE_p - double precision fi_p(MaxR,MaxT_h,Max_Parm) + double precision fi_p(MaxR,MaxT_h,Max_Parm), + & fi_p_min(MaxR,MaxT_h,Max_Parm) double precision sumW_p(0:Max_GridT,Max_Parm), & sumE_p(0:Max_GridT,Max_Parm),sumEsq_p(0:Max_GridT,Max_Parm), & sumQ_p(MaxQ1,0:Max_GridT,Max_Parm), @@ -71,6 +73,7 @@ c parameter (MaxHdim=200000) & sumEprim(0:NGridT,Max_Parm),sumEbis(0:NGridT,Max_Parm),betaT, & weight,econstr double precision fi(MaxR,maxT_h,Max_Parm), + & fi_min(MaxR,maxT_h,Max_Parm), & dd,dd1,dd2,hh,dmin,denom,finorm,avefi,pom, & hfin(0:MaxHdim,maxT_h),histE(0:maxindE), & hrmsrgy(0:MaxBinRgy,0:MaxBinRms,maxT_h), @@ -89,9 +92,9 @@ c parameter (MaxHdim=200000) 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", @@ -313,7 +316,7 @@ 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 @@ -323,7 +326,7 @@ 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 @@ -368,6 +371,7 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft ! Compute new free-energy values corresponding to the righ-hand side of the ! equation and their derivatives. write (iout,*) "------------------------fi" + entfac_min=1.0d10 #ifdef MPI do t=1,scount(me1) #else @@ -393,10 +397,67 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft enddo enddo entfac(t)=-dlog(denom)-vmax + if (entfac(t).lt.entfac_min) entfac_min=entfac(t) #ifdef DEBUG write (iout,*) t,"vmax",vmax," denom",denom,"entfac",entfac(t) #endif enddo +c#ifdef MPI +c write (iout,*) "entfac_min before AllReduce",entfac_min +c call MPI_AllReduce(entfac_min,entfac_min_t,1, +c & MPI_DOUBLE_PRECISION,MPI_MAX,WHAM_COMM,IERROR) +c entfac_min=entfac_min_t +c write (iout,*) "entfac_min after AllReduce",entfac_min +c#endif +c#ifdef MPI +c do t=1,scount(me) +c entfac(t)=entfac(t)-entfac_min +c enddo +c#else +c do t=1,ntot(islice) +c entfac(t)=entfac(t)-entfac_min +c enddo +c#endif + do iparm=1,nParmSet + do iib=1,nT_h(iparm) + do ii=1,nR(iib,iparm) +#ifdef MPI + fi_p_min(ii,iib,iparm)=-1.0d10 + do t=1,scount(me) + aux=v(t,ii,iib,iparm)+entfac(t) + if (aux.gt.fi_p_min(ii,iib,iparm)) + & fi_p_min(ii,iib,iparm)=aux + enddo +#else + do t=1,ntot(islice) + aux=v(t,ii,iib,iparm)+entfac(t) + if (aux.gt.fi_min(ii,iib,iparm)) + & fi_min(ii,iib,iparm)=aux + enddo +#endif + enddo ! ii + enddo ! iib + enddo ! iparm +#ifdef MPI +#ifdef DEBUG + write (iout,*) "fi_min before AllReduce" + do i=1,nParmSet + do j=1,nT_h(i) + write (iout,*) (i,j,k,fi_p_min(k,j,i),k=1,nR(j,i)) + enddo + enddo +#endif + call MPI_AllReduce(fi_p_min,fi_min,MaxR*MaxT_h*nParmSet, + & MPI_DOUBLE_PRECISION,MPI_MAX,WHAM_COMM,IERROR) +#ifdef DEBUG + write (iout,*) "fi_min after AllReduce" + do i=1,nParmSet + do j=1,nT_h(i) + write (iout,*) (i,j,k,fi_min(k,j,i),k=1,nR(j,i)) + enddo + enddo +#endif +#endif do iparm=1,nParmSet do iib=1,nT_h(iparm) do ii=1,nR(iib,iparm) @@ -404,17 +465,18 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft fi_p(ii,iib,iparm)=0.0d0 do t=1,scount(me) fi_p(ii,iib,iparm)=fi_p(ii,iib,iparm) - & +dexp(v(t,ii,iib,iparm)+entfac(t)) + & +dexp(v(t,ii,iib,iparm)+entfac(t)-fi_min(ii,iib,iparm)) #ifdef DEBUG - write (iout,'(4i5,3e15.5)') t,ii,iib,iparm, - & v(t,ii,iib,iparm),entfac(t),fi_p(ii,iib,iparm) + write (iout,'(4i5,4e15.5)') t,ii,iib,iparm, + & v(t,ii,iib,iparm),entfac(t),fi_min(ii,iib,iparm), + & fi_p(ii,iib,iparm) #endif enddo #else fi(ii,iib,iparm)=0.0d0 do t=1,ntot(islice) fi(ii,iib,iparm)=fi(ii,iib,iparm) - & +dexp(v(t,ii,iib,iparm)+entfac(t)) + & +dexp(v(t,ii,iib,iparm)+entfac(t)-fi_min(ii,iib,iparm)) enddo #endif enddo ! ii @@ -432,10 +494,12 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft enddo enddo #endif +#ifdef DEBUG write (iout,*) "REDUCE size",maxR,MaxT_h,nParmSet, & maxR*MaxT_h*nParmSet write (iout,*) "MPI_COMM_WORLD",MPI_COMM_WORLD, & " WHAM_COMM",WHAM_COMM +#endif call MPI_Reduce(fi_p(1,1,1),fi(1,1,1),maxR*MaxT_h*nParmSet, & MPI_DOUBLE_PRECISION, & MPI_SUM,Master,WHAM_COMM,IERROR) @@ -455,7 +519,7 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft do iparm=1,nParmSet do ib=1,nT_h(iparm) do i=1,nR(ib,iparm) - fi(i,ib,iparm)=-dlog(fi(i,ib,iparm)) + fi(i,ib,iparm)=-dlog(fi(i,ib,iparm))-fi_min(i,ib,iparm) avefi=avefi+fi(i,ib,iparm) enddo enddo @@ -468,8 +532,8 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft 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 @@ -611,7 +675,7 @@ 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 @@ -621,7 +685,7 @@ 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 @@ -669,12 +733,12 @@ C Determine the minimum energes for all parameter sets and temperatures 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 #endif -#undef DEBUG #ifdef MPI do t=0,tmax @@ -928,29 +992,43 @@ c write (iout,*) "ftprim",ftprim 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 @@ -973,7 +1051,7 @@ c write (iout,*) ib," PotEmin",potEmin 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 @@ -1279,6 +1357,9 @@ c write (iout,*) ib," PotEmin",potEmin 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) @@ -1301,8 +1382,10 @@ c write (iout,*) ib," PotEmin",potEmin 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