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Added wham, cluster for NEWCORR
author
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Tue, 15 Apr 2014 12:13:02 +0000
(14:13 +0200)
committer
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Tue, 15 Apr 2014 12:13:02 +0000
(14:13 +0200)
bin/cluster/unres_clustMD-mult_MPICH-E0LL2Y.exe
[deleted file]
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bin/unres/MD/unres_mchain_ifort_MPICH_E0LL2Y-NEWC.exe
[deleted file]
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source/unres/src_MD-M-newcorr/Makefile_MPICH_ifort
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source/unres/src_MD-M-newcorr/energy_p_new_barrier.F
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source/unres/src_MD-M-newcorr/parmread.F
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diff --git
a/bin/cluster/unres_clustMD-mult_MPICH-E0LL2Y.exe
b/bin/cluster/unres_clustMD-mult_MPICH-E0LL2Y.exe
deleted file mode 100755
(executable)
index
852f37a
..0000000
Binary files a/bin/cluster/unres_clustMD-mult_MPICH-E0LL2Y.exe and /dev/null differ
diff --git
a/bin/unres/MD/unres_mchain_ifort_MPICH_E0LL2Y-NEWC.exe
b/bin/unres/MD/unres_mchain_ifort_MPICH_E0LL2Y-NEWC.exe
deleted file mode 100755
(executable)
index
ca7dd54
..0000000
Binary files a/bin/unres/MD/unres_mchain_ifort_MPICH_E0LL2Y-NEWC.exe and /dev/null differ
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
(file)
--- 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 \
${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
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
(file)
--- 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
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)
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)
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 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
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 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)
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
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))
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
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)
& 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)
#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
(file)
--- 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'
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
do i=1,nthetyp+1
do j=1,nthetyp+1
do k=1,nthetyp+1
@@
-385,6
+386,7
@@
C
enddo
enddo
enddo
enddo
enddo
enddo
+ enddo ! iblock
enddo
call flush(iout)
endif
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:'
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
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
enddo
enddo
+ enddo
endif
C
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,*) '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)
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
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)
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 ---------------------------------
& ', 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:'
& (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 --------------------------------
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:'
& (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
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
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
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 -----------------------------------
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
& (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