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wham with mpich2 (no aliasing) and new dimenstions
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Thu, 28 Jan 2016 15:56:14 +0000
(16:56 +0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Thu, 28 Jan 2016 15:56:14 +0000
(16:56 +0100)
source/cluster/wham/src/DIMENSIONS
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source/cluster/wham/src/main_clust.F
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source/cluster/wham/src/probabl.F
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source/cluster/wham/src/sizesclu.dat
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source/cluster/wham/src/wrtclust.f
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diff --git
a/source/cluster/wham/src/DIMENSIONS
b/source/cluster/wham/src/DIMENSIONS
index
31da998
..
03af0c6
100644
(file)
--- a/
source/cluster/wham/src/DIMENSIONS
+++ b/
source/cluster/wham/src/DIMENSIONS
@@
-9,7
+9,7
@@
C Max. number of processors.
parameter (maxprocs=16)
C Max. number of AA residues
integer maxres,maxres2
parameter (maxprocs=16)
C Max. number of AA residues
integer maxres,maxres2
- parameter (maxres=650)
+ parameter (maxres=350)
C Appr. max. number of interaction sites
parameter (maxres2=2*maxres)
C Max. number of variables
C Appr. max. number of interaction sites
parameter (maxres2=2*maxres)
C Max. number of variables
diff --git
a/source/cluster/wham/src/main_clust.F
b/source/cluster/wham/src/main_clust.F
index
b5124ac
..
810dcae
100644
(file)
--- a/
source/cluster/wham/src/main_clust.F
+++ b/
source/cluster/wham/src/main_clust.F
@@
-36,6
+36,7
@@
C
integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
& it,ncon_work,ind1,ilen
double precision t1,t2,tcpu,difconf
integer i,j,k,l,m,n,len,lev,idum,ii,ind,ioffset,jj,icut,ncon,
& it,ncon_work,ind1,ilen
double precision t1,t2,tcpu,difconf
+ real diss_(maxdist)
double precision varia(maxvar)
double precision hrtime,mintime,sectime
double precision varia(maxvar)
double precision hrtime,mintime,sectime
@@
-146,7
+147,11
@@
C
if (ind.ge.indstart(me) .and. ind.le.indend(me)) then
#endif
ind1=ind1+1
if (ind.ge.indstart(me) .and. ind.le.indend(me)) then
#endif
ind1=ind1+1
+#ifdef MPI
+ DISS_(IND1)=DIFCONF(I,J)
+#else
DISS(IND1)=DIFCONF(I,J)
DISS(IND1)=DIFCONF(I,J)
+#endif
c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
#ifdef MPI
endif
c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
#ifdef MPI
endif
@@
-160,7
+165,7
@@
c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
PRINT '(a)','End of distance computation'
#ifdef MPI
PRINT '(a)','End of distance computation'
#ifdef MPI
- call MPI_Gatherv(diss(1),scount(me),MPI_REAL,diss(1),
+ call MPI_Gatherv(diss_(1),scount(me),MPI_REAL,diss(1),
& scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR)
if (me.eq.master) then
#endif
& scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR)
if (me.eq.master) then
#endif
diff --git
a/source/cluster/wham/src/probabl.F
b/source/cluster/wham/src/probabl.F
index
da1bf5c
..
2f34f61
100644
(file)
--- a/
source/cluster/wham/src/probabl.F
+++ b/
source/cluster/wham/src/probabl.F
@@
-31,8
+31,9
@@
character*5 ctemper
integer ilen
external ilen
character*5 ctemper
integer ilen
external ilen
- real*4 Fdimless(maxconf)
+ real*4 Fdimless(maxconf),Fdimless_(maxconf)
double precision energia(0:max_ene)
double precision energia(0:max_ene)
+ double precision totfree_(maxconf),entfac_(maxconf)
do i=1,ncon
list_conf(i)=i
enddo
do i=1,ncon
list_conf(i)=i
enddo
@@
-193,8
+194,13
@@
cc if (wcorr6.eq.0) ecorr6=0.0d0
& +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
& +wbond*estr+ehomology_constr
#endif
& +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
& +wbond*estr+ehomology_constr
#endif
+#ifdef MPI
+ Fdimless_(i)=beta_h(ib)*etot+entfac(ii)
+ totfree_(i)=etot
+#else
Fdimless(i)=beta_h(ib)*etot+entfac(ii)
totfree(i)=etot
Fdimless(i)=beta_h(ib)*etot+entfac(ii)
totfree(i)=etot
+#endif
#ifdef DEBUG
write (iout,*) "etrop", i,ii,ib,
#ifdef DEBUG
write (iout,*) "etrop", i,ii,ib,
@@
-203,19
+209,22
@@
cc if (wcorr6.eq.0) ecorr6=0.0d0
#endif
enddo ! i
#ifdef MPI
#endif
enddo ! i
#ifdef MPI
- call MPI_Gatherv(Fdimless(1),scount(me),
+ call MPI_Gatherv(Fdimless_(1),scount(me),
& MPI_REAL,Fdimless(1),
& scount(0),idispl(0),MPI_REAL,Master,
& MPI_COMM_WORLD, IERROR)
& MPI_REAL,Fdimless(1),
& scount(0),idispl(0),MPI_REAL,Master,
& MPI_COMM_WORLD, IERROR)
- call MPI_Gatherv(totfree(1),scount(me),
+ call MPI_Gatherv(totfree_(1),scount(me),
& MPI_DOUBLE_PRECISION,totfree(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
& MPI_DOUBLE_PRECISION,totfree(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
- & MPI_DOUBLE_PRECISION,entfac(1),
+ & MPI_DOUBLE_PRECISION,entfac_(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
if (me.eq.Master) then
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
if (me.eq.Master) then
+ do i=1,ncon
+ entfac(i)=entfac_(i)
+ enddo
#endif
#ifdef DEBUG
write (iout,*) "The FDIMLESS array before sorting"
#endif
#ifdef DEBUG
write (iout,*) "The FDIMLESS array before sorting"
diff --git
a/source/cluster/wham/src/sizesclu.dat
b/source/cluster/wham/src/sizesclu.dat
index
531d2f7
..
2b23a71
100644
(file)
--- a/
source/cluster/wham/src/sizesclu.dat
+++ b/
source/cluster/wham/src/sizesclu.dat
@@
-5,7
+5,7
@@
* Max. number of conformations in the data set.
*
integer maxconf,maxstr_proc
* Max. number of conformations in the data set.
*
integer maxconf,maxstr_proc
- PARAMETER (MAXCONF=10000)
+ PARAMETER (MAXCONF=15000)
parameter (maxstr_proc=maxconf/2)
*
* Max. number of "distances" between conformations.
parameter (maxstr_proc=maxconf/2)
*
* Max. number of "distances" between conformations.
diff --git
a/source/cluster/wham/src/wrtclust.f
b/source/cluster/wham/src/wrtclust.f
index
8303f0c
..
6012b05
100644
(file)
--- a/
source/cluster/wham/src/wrtclust.f
+++ b/
source/cluster/wham/src/wrtclust.f
@@
-263,9
+263,9
@@
c create InsightII command file for their displaying in different colors
200 FORMAT (/'FAMILY ',I4,' WITH TOTAL FREE ENERGY',1pE15.5,
& ' CONTAINS ',I4,' CONFORMATION(S): ')
c 300 FORMAT ( 8(I4,F6.1))
200 FORMAT (/'FAMILY ',I4,' WITH TOTAL FREE ENERGY',1pE15.5,
& ' CONTAINS ',I4,' CONFORMATION(S): ')
c 300 FORMAT ( 8(I4,F6.1))
- 300 FORMAT (5(I4,1pe12.3))
+ 300 FORMAT (5(I6,1pe12.3))
400 FORMAT (//'ASSIGNMENT OF CONSECUTIVE CONFORMATIONS TO FAMILIES:')
400 FORMAT (//'ASSIGNMENT OF CONSECUTIVE CONFORMATIONS TO FAMILIES:')
- 500 FORMAT (8(2I4,2X))
+ 500 FORMAT (8(I6,I4,2X))
600 FORMAT ('REMARK FAMILY',I4,' CONFORMATION',I4,' ENERGY ',E15.6)
RETURN
END
600 FORMAT ('REMARK FAMILY',I4,' CONFORMATION',I4,' ENERGY ',E15.6)
RETURN
END