include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
- integer time00
+ double precision time00
#endif
include 'COMMON.VAR'
include 'COMMON.CHAIN'
#endif
#ifdef FIVEDIAG
call grad_transform
- d_a=0.0d0
+ d_a(:,:2*nres)=0.0d0
if (lprn) then
write (iout,*) "Potential forces backbone"
do i=1,nres
endif
enddo
enddo
- DMorig=DM
- DU1orig=DU1
- DU2orig=DU2
+ DMorig(:2*nres)=DM(:2*nres)
+ DU1orig(:2*nres)=DU1(:2*nres)
+ DU2orig(:2*nres)=DU2(:2*nres)
if (gmatout) then
write (iout,*)"The upper part of the five-diagonal inertia matrix"
endif
c---------------------------------------------------------------------------
subroutine fivediaginv_mult(ndim,forces,d_a_vec)
implicit none
+#ifdef MPI
+ include 'mpif.h'
+#endif
include 'DIMENSIONS'
include 'COMMON.CHAIN'
include 'COMMON.IOUNITS'
double precision forces(3*ndim),accel(3,0:maxres2),rs(ndim),
& xsolv(ndim),d_a_vec(6*nres)
integer i,j,ind,ichain,n,iposc,innt,inct,inct_prev
- accel=0.0d0
+#ifdef TIMING
+ include 'COMMON.TIME1'
+ double precision time01
+ time01=MPI_Wtime()
+#endif
+ accel(:,:2*nres)=0.0d0
do j=1,3
Compute accelerations in Calpha and SC
do ichain=1,nchain
ind=ind+3
endif
enddo
+#ifdef TIMING
+ time_ginvmult=time_ginvmult+MPI_Wtime()-time01
+#endif
#ifdef DEBUG
write (iout,*) "d_a_vec"
write (iout,'(3f10.5)') (d_a_vec(j),j=1,3*(nct-nnt+nside))