enddo
if (lprn) write (iout,*) "Potential forces sidechain"
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)')
& i,(-gcart(j,i),j=1,3)
do j=1,3
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
ind=ind+1
d_a(j,i+nres)=d_a_work(ind)
integer ierror
#endif
include 'COMMON.SETUP'
+ include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
m1=nct-nnt+1
ind=0
ind1=0
- msc(21)=1.0d0
+ msc(ntyp1)=1.0d0
do i=nnt,nct
ind=ind+1
ii = ind+m
iti=itype(i)
- massvec(ii)=msc(iti)
- if (iti.ne.10 .and. iti.ne.21) then
+ massvec(ii)=msc(iabs(iti))
+ if (iti.ne.10 .and. iti.ne.ntyp1) then
ind1=ind1+1
ii1= ind1+m1
A(ii,ii1)=1.0d0
- Gmat(ii1,ii1)=ISC(iti)
+ Gmat(ii1,ii1)=ISC(iabs(iti))
endif
enddo
c Off-diagonal elements of the dX part of A
& nginv_start(0),1,MPI_INTEGER,FG_COMM,IERROR)
call MPI_Allgather(myginv_ng_count,1,MPI_INTEGER,
& nginv_counts(0),1,MPI_INTEGER,FG_COMM,IERROR)
- write (iout,*) "nginv_start",(nginv_start(i),i=0,nfgtasks-1)
- write (iout,*) "nginv_counts",(nginv_counts(i),i=0,nfgtasks-1)
- call flush(iout)
+ if (lprn .and. (me.eq.king .or. .not. out1file) ) then
+ write (iout,*) "nginv_start",(nginv_start(i),i=0,nfgtasks-1)
+ write (iout,*) "nginv_counts",(nginv_counts(i),i=0,nfgtasks-1)
+ call flush(iout)
+ endif
c call MPI_Scatterv(ginv(1,1),nginv_counts(0),
c & nginv_start(0),MPI_DOUBLE_PRECISION,ginv,
c & myginv_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
include 'COMMON.TIME1'
include 'COMMON.MD'
double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
- &time01
+ &,time01,zcopy(dimen3)
#ifdef MPI
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
time00=MPI_Wtime()
call MPI_Scatterv(z,ng_counts(0),ng_start(0),
& MPI_DOUBLE_PRECISION,
- & z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+ & zcopy,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+ do i=1,3*my_ng_count
+ z(i)=zcopy(i)
+ enddo
c write (2,*) "My chunk of z"
c do i=1,3*my_ng_count
c write (2,*) i,z(i)
include 'COMMON.LANGEVIN.lang0'
#endif
double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
- &time01
+ &,time01,zcopy(dimen3)
#ifdef MPI
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
time00=MPI_Wtime()
call MPI_Scatterv(z,ng_counts(0),ng_start(0),
& MPI_DOUBLE_PRECISION,
- & z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+ & zcopy,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+
+ do i=1,3*my_ng_count
+ z(i)=zcopy(i)
+ enddo
c write (2,*) "My chunk of z"
c do i=1,3*my_ng_count
c write (2,*) i,z(i)