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correction to previous commit again
[unres.git]
/
source
/
unres
/
src_MD
/
lagrangian_lesyng.F
diff --git
a/source/unres/src_MD/lagrangian_lesyng.F
b/source/unres/src_MD/lagrangian_lesyng.F
index
eb08eb7
..
775142b
100644
(file)
--- a/
source/unres/src_MD/lagrangian_lesyng.F
+++ b/
source/unres/src_MD/lagrangian_lesyng.F
@@
-217,7
+217,7
@@
c Diagonal elements of the dX part of A and the respective friction coefficient
do i=nnt,nct
ind=ind+1
ii = ind+m
do i=nnt,nct
ind=ind+1
ii = ind+m
- iti=iabs(itype(i))
+ iti=itype(i)
massvec(ii)=msc(iti)
if (iti.ne.10) then
ind1=ind1+1
massvec(ii)=msc(iti)
if (iti.ne.10) then
ind1=ind1+1
@@
-230,7
+230,7
@@
c Off-diagonal elements of the dX part of A
ind=0
k=nct-nnt
do i=nnt,nct
ind=0
k=nct-nnt
do i=nnt,nct
- iti=iabs(itype(i))
+ iti=itype(i)
ind=ind+1
do j=nnt,i
ii = ind
ind=ind+1
do j=nnt,i
ii = ind
@@
-499,7
+499,7
@@
c---------------------------------------------------------------------------
include 'COMMON.TIME1'
include 'COMMON.MD'
double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
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
#ifdef MPI
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
@@
-520,7
+520,10
@@
c call MPI_Barrier(FG_COMM,IERROR)
time00=MPI_Wtime()
call MPI_Scatterv(z,ng_counts(0),ng_start(0),
& MPI_DOUBLE_PRECISION,
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)
c write (2,*) "My chunk of z"
c do i=1,3*my_ng_count
c write (2,*) i,z(i)
@@
-651,7
+654,7
@@
c---------------------------------------------------------------------------
include 'COMMON.LANGEVIN.lang0'
#endif
double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
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
#ifdef MPI
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
@@
-665,7
+668,11
@@
c call MPI_Barrier(FG_COMM,IERROR)
time00=MPI_Wtime()
call MPI_Scatterv(z,ng_counts(0),ng_start(0),
& MPI_DOUBLE_PRECISION,
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)
c write (2,*) "My chunk of z"
c do i=1,3*my_ng_count
c write (2,*) i,z(i)