include 'DIMENSIONS'
include 'sizesclu.dat'
- external proc_proc
+c external proc_proc
#ifdef WINPGI
cMS$ATTRIBUTES C :: proc_proc
#endif
#ifdef WINPGI
idumm=proc_proc(etot,i)
#else
- call proc_proc(etot,i)
+c call proc_proc(etot,i)
#endif
if(i.eq.1)energia(0)=1.0d+99
#ifdef MPL
c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
enddo
-c grad_theta3=sum_sgtheta/sum_gtheta 1/*theta(i)? s. line below
-c grad_theta3=sum_sgtheta/sum_gtheta
c
c Final value of gradient using same var as in Econstr_back
dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0
ibond=28
isccor=29
jrms=30
+ ientin=38
C
C Set default weights of the energy terms.
C
endif
Nprocs=nodes
MyRank=me
+ write (*,*) "nodes",nodes," rank",me
C Determine the number of "fine-grain" tasks
call getenv_loc("FGPROCS",cfgprocs)
read (cfgprocs,'(i3)') nfgtasks
#endif
enddo
enddo
+#ifdef DEBUG
+ write (iout,*) "Conformation read",il
+ do i=1,nres
+ write (iout,'(i5,3f10.5,5x,3f10.5)')
+ & i,(d_restart1(j,i+2*nres*il),j=1,3),
+ & (d_restart1(j,nres+i+2*nres*il),j=1,3)
+ enddo
+#endif
enddo
endif
call mpi_scatter(d_restart1,3*2*nres,mpi_real,
# -lmpl necessary in mpich
LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl -CB
+#LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -CB
ARCH = LINUX
PP = /lib/cpp -P
E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN -DMP -DMPI \
-DSPLITELE -DLANG0
E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH2_E0LL2Y.exe
+#E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
E0LL2Y: ${object} xdrf/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
& waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
c write (iout,*) "ehomology_constr=",ehomology_constr
endif
-c write (iout,*) "odleg",odleg," kat",kat," Uconst_back",Uconst_back
-c write (iout,*) "ehomology_constr",ehomology_constr
-c ehomology_constr=odleg+kat+Uconst_back
+#ifdef DEBUG
+ write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
+ & "Eval",waga_theta,eval,
+ & "Erot",waga_d,Erot
+ write (iout,*) "ehomology_constr",ehomology_constr
+#endif
return
c
c FP 01/15 end
integer snk_p(MaxR,MaxT_h,Max_parm)
logical lerr
character*64 bprotfile_temp
+ integer scount_t(0:maxprocs-1)
call opentmp(islice,ientout,bprotfile_temp)
iii=0
ii=0
& " the value read in: ",energia(0),eini," point",
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
+#ifdef DEBUG
call enerprint(energia(0),fT)
- write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
+ write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
& 1.0d0/(beta_h(ib,ipar)*1.987D-3),
& 0,0
- write(iout,'(8f10.5)')
+ write(iout,'(8f10.5)')
& ((c(l,k),l=1,3),k=1,nres),
& ((c(l,k+nres),l=1,3),k=nnt,nct)
-c itmp=ipdb
-c ipdb=iout
-c call pdbout(iii+1,beta_h(ib,ipar),
-c & eini,energia(0),0.0d0,rmsdev)
+ itmp=ipdb
+ ipdb=iout
+ call pdbout(iii+1,beta_h(ib,ipar),
+ & eini,energia(0),0.0d0,rmsdev)
write (iout,*)
ipdb=itmp
-
+#endif
errmsg_count=errmsg_count+1
if (errmsg_count.gt.maxerrmsg_count)
& write (iout,*) "Too many warning messages"
call flush(iout)
c Master gathers updated numbers of conformations written by all procs.
scme = scount(me)
- call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1,
+ call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount_t(0), 1,
& MPI_INTEGER, WHAM_COMM, IERROR)
+ do k=0,nprocs-1
+ scount(k) = scount_t(k)
+ enddo
indstart(0)=1
indend(0)=scount(0)
do i=1, Nprocs-1
c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
enddo
-c grad_theta3=sum_sgtheta/sum_gtheta 1/*theta(i)? s. line below
-c grad_theta3=sum_sgtheta/sum_gtheta
c
c Final value of gradient using same var as in Econstr_back
dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
& waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
c write (iout,*) "ehomology_constr=",ehomology_constr
endif
-c write (iout,*) "odleg",odleg," kat",kat," Uconst_back",Uconst_back
-c write (iout,*) "ehomology_constr",ehomology_constr
-c ehomology_constr=odleg+kat+Uconst_back
+#ifdef DEBUG
+ write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
+ & "Eval",waga_theta,eval,
+ & "Erot",waga_d,Erot
+ write (iout,*) "ehomology_constr",ehomology_constr
+#endif
return
748 format(a8,f12.3,a6,f12.3,a7,f12.3)
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+c ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0
ientout=19
ibond=28
isccor=29
+ ientin=38
C
C WHAM files
C