From: Adam Liwo Date: Tue, 15 Apr 2014 10:54:34 +0000 (-0400) Subject: Added wham, cluster for NEWCORR X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=8aaf6fb0ecd937b64f13d1e85701d64253ca2eec;p=unres.git Added wham, cluster for NEWCORR --- diff --git a/source/unres/src_MD-M-newcorr/Makefile_MPICH_ifort b/source/unres/src_MD-M-newcorr/Makefile_MPICH_ifort index 708cf8f..fbc0a98 100644 --- a/source/unres/src_MD-M-newcorr/Makefile_MPICH_ifort +++ b/source/unres/src_MD-M-newcorr/Makefile_MPICH_ifort @@ -70,7 +70,7 @@ E0LL2Y: ${object} xdrf/libxdrf.a ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN} E0LL2YT: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI \ - -DSPLITELE -DLANG0 -DNEWCORR + -DSPLITELE -DLANG0 -DNEWCORR #-DMUOUT E0LL2YT: BIN = ../../../bin/unres/MD/unres_mchain_ifort_MPICH_E0LL2Y-NEWC.exe E0LL2YT: ${object} xdrf/libxdrf.a cc -o compinfo compinfo.c diff --git a/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F b/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F index 42005e1..97c4144 100644 --- a/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F +++ b/source/unres/src_MD-M-newcorr/energy_p_new_barrier.F @@ -2271,27 +2271,27 @@ c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then iti1=ntortyp+1 endif c write(iout,*),i - b1(1,i-2)=bnew1(1,1,iti)*sin(theta(i-1)/2.0) - & +bnew1(2,1,iti)*sin(theta(i-1)) - & +bnew1(3,1,iti)*cos(theta(i-1)/2.0) - gtb1(1,i-2)=bnew1(1,1,iti)*cos(theta(i-1)/2.0)/2.0 - & +bnew1(2,1,iti)*cos(theta(i-1)) - & -bnew1(3,1,iti)*sin(theta(i-1)/2.0)/2.0 -c & +bnew1(3,1,iti)*sin(alpha(i))*cos(beta(i)) + b1(1,i-2)=bnew1(1,1,iti)*dsin(theta(i-1)/2.0d0) + & +bnew1(2,1,iti)*dsin(theta(i-1)) + & +bnew1(3,1,iti)*dcos(theta(i-1)/2.0d0) + gtb1(1,i-2)=bnew1(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0 + & +bnew1(2,1,iti)*dcos(theta(i-1)) + & -bnew1(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0 +c & +bnew1(3,1,iti)*dsin(alpha(i))*cos(beta(i)) c &*(cos(theta(i)/2.0) - b2(1,i-2)=bnew2(1,1,iti)*sin(theta(i-1)/2.0) - & +bnew2(2,1,iti)*sin(theta(i-1)) - & +bnew2(3,1,iti)*cos(theta(i-1)/2.0) -c & +bnew2(3,1,iti)*sin(alpha(i))*cos(beta(i)) + b2(1,i-2)=bnew2(1,1,iti)*dsin(theta(i-1)/2.0d0) + & +bnew2(2,1,iti)*dsin(theta(i-1)) + & +bnew2(3,1,iti)*dcos(theta(i-1)/2.0d0) +c & +bnew2(3,1,iti)*dsin(alpha(i))*dcos(beta(i)) c &*(cos(theta(i)/2.0) - gtb2(1,i-2)=bnew2(1,1,iti)*cos(theta(i-1)/2.0)/2.0 - & +bnew2(2,1,iti)*cos(theta(i-1)) - & -bnew2(3,1,iti)*sin(theta(i-1)/2.0)/2.0 + gtb2(1,i-2)=bnew2(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0 + & +bnew2(2,1,iti)*dcos(theta(i-1)) + & -bnew2(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0 c if (ggb1(1,i).eq.0.0d0) then c write(iout,*) 'i=',i,ggb1(1,i), -c &bnew1(1,1,iti)*cos(theta(i)/2.0)/2.0, -c &bnew1(2,1,iti)*cos(theta(i)), -c &bnew1(3,1,iti)*sin(theta(i)/2.0)/2.0 +c &bnew1(1,1,iti)*dcos(theta(i)/2.0d0)/2.0d0, +c &bnew1(2,1,iti)*dcos(theta(i)), +c &bnew1(3,1,iti)*dsin(theta(i)/2.0d0)/2.0d0 c endif b1(2,i-2)=bnew1(1,2,iti) gtb1(2,i-2)=0.0 @@ -2308,8 +2308,8 @@ c endif c EE(2,2,iti)=0.0d0 c EE(1,2,iti)=0.5d0*eenew(1,iti) c EE(2,1,iti)=0.5d0*eenew(1,iti) -c b1(2,iti)=bnew1(1,2,iti)*sin(alpha(i))*sin(beta(i)) -c b2(2,iti)=bnew2(1,2,iti)*sin(alpha(i))*sin(beta(i)) +c b1(2,iti)=bnew1(1,2,iti)*dsin(alpha(i))*dsin(beta(i)) +c b2(2,iti)=bnew2(1,2,iti)*dsin(alpha(i))*dsin(beta(i)) b1tilde(1,i-2)=b1(1,i-2) b1tilde(2,i-2)=-b1(2,i-2) b2tilde(1,i-2)=b2(1,i-2) @@ -2323,6 +2323,17 @@ c write (iout,*) 'theta=', theta(i-1) do i=3,nres+1 #endif #endif + if (i.gt. nnt+2 .and. i.lt.nct+2) then + iti = itortyp(itype(i-2)) + else + iti=ntortyp+1 + endif +c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then + if (i.gt. nnt+1 .and. i.lt.nct+1) then + iti1 = itortyp(itype(i-1)) + else + iti1=ntortyp+1 + endif if (i .lt. nres+1) then sin1=dsin(phi(i)) cos1=dcos(phi(i)) @@ -2459,11 +2470,12 @@ c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1) enddo #ifdef MUOUT - write (iout,'(2hmu,i3,3f8.1,7f10.5)') i-2,rad2deg*theta(i-1), + write (iout,'(2hmu,i3,3f8.1,12f10.5)') i-2,rad2deg*theta(i-1), & rad2deg*theta(i),rad2deg*phi(i),mu(1,i-2),mu(2,i-2), & -b2(1,i-2),b2(2,i-2),b1(1,i-2),b1(2,i-2), & dsqrt(b2(1,i-1)**2+b2(2,i-1)**2) - & +dsqrt(b1(1,i-1)**2+b1(2,i-1)**2) + & +dsqrt(b1(1,i-1)**2+b1(2,i-1)**2), + & ((ee(l,k,i-2),l=1,2),k=1,2),eenew(1,itortyp(iti)) #endif cd write (iout,*) 'mu ',mu(:,i-2) cd write (iout,*) 'mu1',mu1(:,i-2) diff --git a/source/unres/src_MD-M-newcorr/parmread.F b/source/unres/src_MD-M-newcorr/parmread.F index 03efdb2..54345a5 100644 --- a/source/unres/src_MD-M-newcorr/parmread.F +++ b/source/unres/src_MD-M-newcorr/parmread.F @@ -352,6 +352,7 @@ C Control printout of the coefficients of virtual-bond-angle potentials C if (lprint) then write (iout,'(//a)') 'Parameter of virtual-bond-angle potential' + do iblock=1,2 do i=1,nthetyp+1 do j=1,nthetyp+1 do k=1,nthetyp+1 @@ -385,6 +386,7 @@ C enddo enddo enddo + enddo ! iblock enddo call flush(iout) endif @@ -652,6 +654,7 @@ c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) close (itorp) if (lprint) then write (iout,'(/a/)') 'Torsional constants:' + do iblock=1,2 do i=1,ntortyp do j=1,ntortyp write (iout,*) 'ityp',i,' jtyp',j @@ -667,6 +670,7 @@ c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) enddo enddo enddo + enddo endif C @@ -887,7 +891,8 @@ cc maxinter is maximum interaction sites write (iout,*) 'ityp',i,' jtyp',j write (iout,*) 'Fourier constants' do k=1,nterm_sccor(i,j) - write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j) + write (iout,'(2(1pe15.5))') (v1sccor(k,l,i,j),v2sccor(k,l,i,j), + & l=1,maxinter) enddo write (iout,*) 'Lorenz constants' do k=1,nlor_sccor(i,j) @@ -1010,10 +1015,14 @@ c lprint=.true. if (lprint) then do i=1,nloctyp write (iout,*) 'Type',i - write (iout,*) 'B1' - write(iout,*) B1(1,i),B1(2,i) - write (iout,*) 'B2' - write(iout,*) B2(1,i),B2(2,i) + write (iout,*) 'BNEW1(1)' + write (iout,*) (BNEW1(ii,1,i),ii=1,3) + write (iout,*) 'BNEW1(2)' + write (iout,*) BNEW1(1,2,i) + write (iout,*) 'BNEW2(1)' + write (iout,*) (BNEW2(ii,1,i),ii=1,3) + write (iout,*) 'BNEW2(2)' + write (iout,*) BNEW2(1,2,i) write (iout,*) 'CC' do j=1,2 write (iout,'(2f10.5)') CC(j,1,i),CC(j,2,i) @@ -1075,7 +1084,7 @@ C & ', exponents are ',expon,2*expon goto (10,20,30,30,40) ipot C----------------------- LJ potential --------------------------------- - 10 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), + 10 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp), & (sigma0(i),i=1,ntyp) if (lprint) then write (iout,'(/a/)') 'Parameters of the LJ potential:' @@ -1087,7 +1096,7 @@ C----------------------- LJ potential --------------------------------- endif goto 50 C----------------------- LJK potential -------------------------------- - 20 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), + 20 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp), & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp) if (lprint) then write (iout,'(/a/)') 'Parameters of the LJK potential:' @@ -1101,12 +1110,12 @@ C----------------------- LJK potential -------------------------------- goto 50 C---------------------- GB or BP potential ----------------------------- 30 do i=1,ntyp - read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp) + read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp) enddo - read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp) - read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp) - read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp) - read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(sigma0(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(sigii(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(chip(i),i=1,ntyp) + read (isidep,*,end=117,err=117)(alp(i),i=1,ntyp) C For the GB potential convert sigma'**2 into chi' if (ipot.eq.4) then do i=1,ntyp @@ -1125,7 +1134,7 @@ C For the GB potential convert sigma'**2 into chi' endif goto 50 C--------------------- GBV potential ----------------------------------- - 40 read (isidep,*,end=116,err=116)((eps(i,j),j=i,ntyp),i=1,ntyp), + 40 read (isidep,*,end=117,err=117)((eps(i,j),j=i,ntyp),i=1,ntyp), & (sigma0(i),i=1,ntyp),(rr0(i),i=1,ntyp),(sigii(i),i=1,ntyp), & (chip(i),i=1,ntyp),(alp(i),i=1,ntyp) if (lprint) then