ibond_start=2
ibond_end=nres-1
ibondp_start=nnt
- ibondp_end=nct-1
+ ibondp_end=nct
ivec_start=1
ivec_end=nres-1
iset_start=3
integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
& v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
- & v0sccor(maxterm_sccor,-ntyp:ntyp),
+ & v0sccor(-ntyp:ntyp,-ntyp:ntyp),
& nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
& nsccortyp,
& nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),
-Makefile_MPICH_ifort
\ No newline at end of file
+Makefile_single_ifort
\ No newline at end of file
FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
+FFLAGS = ${FFLAGS1}
+FFLAGS2 = ${FFLAGS1}
+FFLAGSE = ${FFLAGS1}
CC = cc
tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
endif
endif
+c write (2,*) "i",i,tauangle(1,i+1),tauangle(2,i+1),
+c & omicron(1,i),omicron(2,i)
omeg(i)=beta(nres+i,i,maxres2,i+1)
alph(i)=alpha(nres+i,i,maxres2)
theta(i+1)=alpha(i-1,i,i+1)
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 2 132
+C 3 2 161
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 3.2 build 132'
- write(iout,*)'compiled Mon Jan 5 06:40:38 2015'
- write(iout,*)'compiled by adam@piasek4'
+ write(iout,*)'Version 3.2 build 161'
+ write(iout,*)'compiled Thu Mar 26 15:08:13 2015'
+ write(iout,*)'compiled by adam@mmka'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-70-generic '
+ write(iout,*)'OS release: 3.2.0-77-generic '
write(iout,*)'OS version:',
- & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
+ & ' #112-Ubuntu SMP Tue Feb 10 15:22:22 UTC 2015 '
write(iout,*)'flags:'
- write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.0.7'
- write(iout,*)'FC= gfortran'
- write(iout,*)'OPT = -O'
+ write(iout,*)'FC = ifort'
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS1 = -c -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS3 = -c -O -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include'
- write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich -lpthread x...'
+ write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
+ write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include'
+ write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...'
+ write(iout,*)'FFLAGS = ${FFLAGS1}'
+ write(iout,*)'FFLAGS2 = ${FFLAGS1}'
+ write(iout,*)'FFLAGSE = ${FFLAGS1}'
+ write(iout,*)'CC = cc'
+ write(iout,*)'CFLAGS = -DLINUX -DPGI -c'
+ write(iout,*)'OPT = -O3 -ip -w'
+ write(iout,*)'LIBS = -Lxdrf -lxdrf'
write(iout,*)'ARCH = LINUX'
write(iout,*)'PP = /lib/cpp -P'
write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...'
- write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...'
- write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_gfort_MP...'
- write(iout,*)'4P: CPPFLAGS = -DLINUX -DG77 -DAMD64 -DUNRES -D...'
- write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_gfort_MPI...'
- write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...'
- write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_gfort...'
+ write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...'
+ write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_si...'
+ write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...'
+ write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_ifort_sin...'
+ write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...'
+ write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...'
write(iout,*)'++++ End of compile info ++++'
return
end
& cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
& sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
& sinph1ph2(maxdouble,maxdouble)
- logical lprn /.false./, lprn1 /.false./
+ logical lprn /.false./, lprn1 /.true./
etheta=0.0D0
do i=ithet_start,ithet_end
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+ &(itype(i).eq.ntyp1)) cycle
dethetai=0.0d0
dephii=0.0d0
dephii1=0.0d0
c(see comment below)
- do intertyp=1,3 !intertyp
+c do intertyp=1,3 !intertyp
+ do intertyp=2,2 !intertyp
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
enddo !intertyp
enddo
c do i=1,nres
-c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg)
+c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc_sc(2,i,icg),
+c & gloc_sc(3,i,icg)
c enddo
return
end
c gloc(i,icg)=0.0D0
c write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
c enddo
+c write (iout,*) "dtauangle"
+c do i=1,nres
+c write (iout,*) i
+c do j=1,3
+c do k=1,3
+c write (iout,*) (dtauangle(l,k,j,i),l=1,3)
+c enddo
+c enddo
+c enddo
if (nres.lt.2) return
if ((nres.lt.3).and.(itype(1).eq.10)) return
if ((itype(1).ne.10).and.(itype(1).ne.21)) then
endif
enddo
+ do i=1,nres-1
+ do j=1,3
+ dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
+ enddo
+ enddo
Calculate derivative of Tauangle
#ifdef PARINTDER
do i=itau_start,itau_end
cost=dcos(theta(i))
cost1=dcos(omicron(2,i-1))
cosg=dcos(tauangle(1,i))
- do j=1,3
- dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+C do j=1,3
+C dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
cc write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
- enddo
+C enddo
scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
fac0=1.0d0/(sint1*sint)
fac1=cost*fac0
cost=dcos(omicron(1,i))
cost1=dcos(omicron(2,i-1))
cosg=dcos(tauangle(3,i))
- do j=1,3
- dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+C do j=1,3
+C dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
- enddo
+C enddo
scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
fac0=1.0d0/(sint1*sint)
fac1=cost*fac0
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.MINIM'
+ include 'COMMON.CONTROL'
common /srutu/ icall
dimension iv(liv)
double precision minval,x(maxvar),d(maxvar),v(1:lv),xx(maxvar)
c call chainbuild
c call etotal(energia(0))
c etot = energia(0)
+c icheckgrad=3
+c call exec_checkgrad
IF (mask_r) THEN
call x2xx(x,xx,nvar_restr)
call sumsl(nvar_restr,d,xx,func_restr,grad_restr,
ELSE
call sumsl(nvar,d,x,func,gradient,iv,liv,lv,v,idum,rdum,fdum)
ENDIF
+c icheckgrad=3
+c call exec_checkgrad
etot=v(10)
iretcode=iv(1)
cd print *,'Exit SUMSL; return code:',iretcode,' energy:',etot
enddo
endif
enddo
+ print *,"check_ecart before sumsl"
+c icheckgrad=2
+c call exec_checkgrad
call sumsl(k,d,x,func_dc,grad_dc,iv,liv,lv,v,idum,rdum,fdum)
etot=v(10)
iretcode=iv(1)
nfun=iv(6)
+ print *,"check_ecart"
+c icheckgrad=2
+c call exec_checkgrad
return
end