###################################################################
-#INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
-INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
+INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+#INSTALL_DIR = /users/software/mpich2-1.4.1p1_intel
FC= ifort
#FFLAGSE = ${FFLAGS1}
# -lmpl necessary in mpich
-LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -lmpl -CB
-#LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdrf.a -CB
+#LIBS = -L$(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: 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
include 'COMMON.TIME1'
include 'COMMON.MAXGRAD'
include 'COMMON.SCCOR'
+ include 'COMMON.MD'
#ifdef TIMING
#ifdef MPI
time01=MPI_Wtime()
#endif
enddo
enddo
+ if (constr_homology.gt.0) then
+ do i=1,nct
+ do j=1,3
+ gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
+ gradx(j,i,icg)=gradx(j,i,icg)+duscdiffx(j,i)
+ enddo
+ enddo
+ endif
#ifdef DEBUG
write (iout,*) "gloc before adding corr"
do i=1,4*nres
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
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
+ & +sum_sgtheta/sum_gtheta*waga_theta
& *waga_homology(iset)
+c dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
+c & *waga_homology(iset)
c dutheta(i)=sum_sgtheta/sum_gtheta
c
c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
write (iout,*) i,(duscdiffx(j,i),j=1,3)
enddo
#endif
-c if(usampl.and.totT.gt.eq_time) then
- if(usampl.and.totT.gt.eq_time .or. constr_homology.gt.0) then
+ if(usampl.and.totT.gt.eq_time) then
+c if(usampl.and.totT.gt.eq_time .or. constr_homology.gt.0) then
c
c Setting suited bounds for HM restrs
c
do i=1,nct
do j=1,3
- gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)+duscdiff(j,i)
- gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)+duscdiffx(j,i)
+ gradc(j,i,icg)=gradc(j,i,icg)+dudconst(j,i)
+ gradx(j,i,icg)=gradx(j,i,icg)+dudxconst(j,i)
enddo
#ifdef DEBUG
write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
c & potE(i,iparm),-entfac(i),rms_nat,iscore
& potE(i,nparmset),-entfac(i),rms_nat,iscore
c endif
- write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i)
+c write (iout,'(2i5,3e15.5)') i,me,potE(i,iparm),-entfac(i)
#ifndef MPI
if (cxfile) call cxwrite(ixdrf,csingle,potE(i,nparmset),
& -entfac(i),rms_nat,iscore)