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multichain cleaning output
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sat, 12 Aug 2017 19:12:13 +0000
(21:12 +0200)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Sat, 12 Aug 2017 19:12:13 +0000
(21:12 +0200)
13 files changed:
source/cluster/wham/src-M/CMakeLists.txt
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source/cluster/wham/src-M/energy_p_new.F
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source/cluster/wham/src-M/main_clust.F
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source/cluster/wham/src-M/probabl.F
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source/cluster/wham/src-M/read_coords.F
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source/cluster/wham/src-M/readrtns.F
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source/cluster/wham/src-M/work_partition.F
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source/unres/src_MD-M/MD_A-MTS.F
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source/unres/src_MD/unres.F
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source/wham/src-M/cxread.F
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source/wham/src-M/energy_p_new.F
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source/wham/src-M/parmread.F
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source/wham/src-M/rmscalc.f
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diff --git
a/source/cluster/wham/src-M/CMakeLists.txt
b/source/cluster/wham/src-M/CMakeLists.txt
index
a230f1e
..
2b18189
100644
(file)
--- a/
source/cluster/wham/src-M/CMakeLists.txt
+++ b/
source/cluster/wham/src-M/CMakeLists.txt
@@
-183,7
+183,7
@@
set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
#=========================================
# Set full unres CLUSTER sources
#=========================================
#=========================================
# Set full unres CLUSTER sources
#=========================================
-set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} proc_proc.c)
+set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
#=========================================
# Build the binary
#=========================================
# Build the binary
diff --git
a/source/cluster/wham/src-M/energy_p_new.F
b/source/cluster/wham/src-M/energy_p_new.F
index
2302af9
..
968a9f1
100644
(file)
--- a/
source/cluster/wham/src-M/energy_p_new.F
+++ b/
source/cluster/wham/src-M/energy_p_new.F
@@
-131,7
+131,7
@@
c write(iout,*) "TEST_ENE",constr_homology
c write(iout,*) "TEST_ENE",ehomology_constr
c write(iout,*) "TEST_ENE",ehomology_constr
- write (iout,*) "ft(6)",fact(6),wliptran,eliptran
+c write (iout,*) "ft(6)",fact(6),wliptran,eliptran
#ifdef SPLITELE
if (shield_mode.gt.0) then
etot=fact(1)*wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2
#ifdef SPLITELE
if (shield_mode.gt.0) then
etot=fact(1)*wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2
diff --git
a/source/cluster/wham/src-M/main_clust.F
b/source/cluster/wham/src-M/main_clust.F
index
9835c01
..
3c7e430
100644
(file)
--- a/
source/cluster/wham/src-M/main_clust.F
+++ b/
source/cluster/wham/src-M/main_clust.F
@@
-62,6
+62,7
@@
C
call initialize
call openunits
call initialize
call openunits
+ call cinfo
call parmread
call read_control
call molread
call parmread
call read_control
call molread
@@
-148,8
+149,6
@@
C
C CALCULATE DISTANCES
C
call daread_ccoords(1,ncon_work)
C CALCULATE DISTANCES
C
call daread_ccoords(1,ncon_work)
- write (iout,*) "AM I HERE"
- call flush(iout)
ind1=0
DO I=1,NCON_work-1
if (mod(i,100).eq.0) print *,'Calculating RMS i=',i
ind1=0
DO I=1,NCON_work-1
if (mod(i,100).eq.0) print *,'Calculating RMS i=',i
@@
-191,7
+190,7
@@
c write (iout,'(2i4,i10,f10.5)') i,j,ind,DISS(IND)
#ifdef MPI
#ifdef MPI
- WRITE (iout,*) "Wchodze do call MPI_Gatherv"
+c WRITE (iout,*) "Wchodze do call MPI_Gatherv"
call MPI_Gatherv(diss_buf(1),scount_buf,MPI_REAL,diss(1),
& scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR)
if (me.eq.master) then
call MPI_Gatherv(diss_buf(1),scount_buf,MPI_REAL,diss(1),
& scount(0),idispl(0),MPI_REAL,Master,MPI_COMM_WORLD, IERROR)
if (me.eq.master) then
diff --git
a/source/cluster/wham/src-M/probabl.F
b/source/cluster/wham/src-M/probabl.F
index
4e5632e
..
1ce5ba9
100644
(file)
--- a/
source/cluster/wham/src-M/probabl.F
+++ b/
source/cluster/wham/src-M/probabl.F
@@
-90,8
+90,8
@@
C#define DEBUG
fT(l)=1.12692801104297249644d0/
& dlog(dexp(quotl)+dexp(-quotl))
enddo
fT(l)=1.12692801104297249644d0/
& dlog(dexp(quotl)+dexp(-quotl))
enddo
- write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
- call flush(iout)
+c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
+c call flush(iout)
#if defined(FUNCTH)
ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
& 320.0d0
#if defined(FUNCTH)
ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
& 320.0d0
@@
-117,7
+117,7
@@
C#define DEBUG
ii=i
#endif
C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
ii=i
#endif
C write (iout,*) "i",i," ii",ii,"ib",ib,scount(me)
- call flush(iout)
+c call flush(iout)
if (ib.eq.1) then
do j=1,nres
do k=1,3
if (ib.eq.1) then
do j=1,nres
do k=1,3
@@
-148,15
+148,13
@@
C call flush(iout)
totfree_buf(i)=totfree(i)
c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
totfree_buf(i)=totfree(i)
c write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
c write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
- call enerprint(energia(0),fT)
+c call enerprint(energia(0),fT)
c call pdbout(totfree(i),16,i)
c call pdbout(totfree(i),16,i)
-#define DEBUG
#ifdef DEBUG
write (iout,*) i," energia",(energia(j),j=0,max_ene)
write (iout,*) "etot", etot
write (iout,*) "ft(6)", ft(6)
#endif
#ifdef DEBUG
write (iout,*) i," energia",(energia(j),j=0,max_ene)
write (iout,*) "etot", etot
write (iout,*) "ft(6)", ft(6)
#endif
-#undef DEBUG
do k=1,max_ene
enetb(k,i)=energia(k)
enddo
do k=1,max_ene
enetb(k,i)=energia(k)
enddo
@@
-247,24
+245,24
@@
c scount_buf2=scount(0)
c entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
#ifdef MPI
c entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
#ifdef MPI
- WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
+c WRITE (iout,*) "Wchodze do call MPI_Gatherv1 (Propabl)"
call MPI_Gatherv(Fdimless_buf(1),scount(me),
& MPI_REAL,Fdimless(1),
& scount(0),idispl(0),MPI_REAL,Master,
& MPI_COMM_WORLD, IERROR)
call MPI_Gatherv(Fdimless_buf(1),scount(me),
& MPI_REAL,Fdimless(1),
& scount(0),idispl(0),MPI_REAL,Master,
& MPI_COMM_WORLD, IERROR)
- WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
+c WRITE (iout,*) "Wchodze do call MPI_Gatherv2 (Propabl)"
call MPI_Gatherv(totfree_buf(1),scount(me),
& MPI_DOUBLE_PRECISION,totfree(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
call MPI_Gatherv(totfree_buf(1),scount(me),
& MPI_DOUBLE_PRECISION,totfree(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
- WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
+c WRITE (iout,*) "Wchodze do call MPI_Gatherv3 (Propabl)"
call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me),
& MPI_DOUBLE_PRECISION,entfac(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
call MPI_Gatherv(entfac_buf(indstart(me)+1),scount(me),
& MPI_DOUBLE_PRECISION,entfac(1),
& scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
& MPI_COMM_WORLD, IERROR)
- WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
+c WRITE (iout,*) "Wychodze z call MPI_Gatherv (Propabl)"
if (me.eq.Master) then
if (me.eq.Master) then
- WRITE (iout,*) "me.eq.Master"
+c WRITE (iout,*) "me.eq.Master"
#endif
#ifdef DEBUG
write (iout,*) "The FDIMLESS array before sorting"
#endif
#ifdef DEBUG
write (iout,*) "The FDIMLESS array before sorting"
@@
-272,16
+270,16
@@
c entfac_buf(indstart(me)+1)=entfac(indstart(me)+1)
c write (iout,*) i,fdimless(i)
enddo
#endif
c write (iout,*) i,fdimless(i)
enddo
#endif
- WRITE (iout,*) "Wchodze do call mysort1"
+c WRITE (iout,*) "Wchodze do call mysort1"
call mysort1(ncon,Fdimless,list_conf)
call mysort1(ncon,Fdimless,list_conf)
- WRITE (iout,*) "Wychodze z call mysort1"
-C#ifdef DEBUG
+c WRITE (iout,*) "Wychodze z call mysort1"
+#ifdef DEBUG
write (iout,*) "The FDIMLESS array after sorting"
do i=1,ncon
write (iout,*) i,list_conf(i),fdimless(i)
enddo
write (iout,*) "The FDIMLESS array after sorting"
do i=1,ncon
write (iout,*) i,list_conf(i),fdimless(i)
enddo
-c#endif
- WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
+#endif
+c WRITE (iout,*) "Wchodze do petli i=1,ncon totfree(i)=fdimless(i)"
do i=1,ncon
totfree(i)=fdimless(i)
enddo
do i=1,ncon
totfree(i)=fdimless(i)
enddo
@@
-296,13
+294,13
@@
c write (iout,*) "qfree",qfree
write (iout,*) "ncon", ncon,maxstr_proc
do i=1,min0(ncon,maxstr_proc)-1
sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
write (iout,*) "ncon", ncon,maxstr_proc
do i=1,min0(ncon,maxstr_proc)-1
sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
-C#ifdef DEBUG
+#ifdef DEBUG
write (iout,*) "tu szukaj ponizej 7"
write (iout,*) i,ib,beta_h(ib),
& 1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
& totfree(list_conf(i)),
& -entfac(list_conf(i)),fdimless(i),sumprob
write (iout,*) "tu szukaj ponizej 7"
write (iout,*) i,ib,beta_h(ib),
& 1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
& totfree(list_conf(i)),
& -entfac(list_conf(i)),fdimless(i),sumprob
-C#endif
+#endif
if (sumprob.gt.prob_limit) goto 122
c if (sumprob.gt.1.00d0) goto 122
nlist=nlist+1
if (sumprob.gt.prob_limit) goto 122
c if (sumprob.gt.1.00d0) goto 122
nlist=nlist+1
diff --git
a/source/cluster/wham/src-M/read_coords.F
b/source/cluster/wham/src-M/read_coords.F
index
55f52e3
..
6f8920a
100644
(file)
--- a/
source/cluster/wham/src-M/read_coords.F
+++ b/
source/cluster/wham/src-M/read_coords.F
@@
-212,6
+212,7
@@
c call flush(iout)
enddo
enddo
else
enddo
enddo
else
+ itmp=0
#if (defined(AIX) && !defined(JUBL))
call xdrf3dfcoord_(ixdrf, csingle, itmp, prec, iret)
if (iret.eq.0) goto 101
#if (defined(AIX) && !defined(JUBL))
call xdrf3dfcoord_(ixdrf, csingle, itmp, prec, iret)
if (iret.eq.0) goto 101
@@
-686,7
+687,7
@@
c & nss_all(ij),(ihpb_all(i,ij),jhpb_all(i,ij),i=1,nss),
#endif
C#undef DEBUG
enddo
#endif
C#undef DEBUG
enddo
- write (iout,*) "just before leave"
+c write (iout,*) "just before leave"
call flush(iout)
return
end
call flush(iout)
return
end
diff --git
a/source/cluster/wham/src-M/readrtns.F
b/source/cluster/wham/src-M/readrtns.F
index
a3feaa5
..
9e80118
100644
(file)
--- a/
source/cluster/wham/src-M/readrtns.F
+++ b/
source/cluster/wham/src-M/readrtns.F
@@
-168,8
+168,7
@@
C
C Read weights of the subsequent energy terms.
call card_concat(weightcard)
write(iout,*) weightcard
C Read weights of the subsequent energy terms.
call card_concat(weightcard)
write(iout,*) weightcard
-C call reada(weightcard,'WSC',wsc,1.0d0)
- write(iout,*) wsc
+ call reada(weightcard,'WSC',wsc,1.0d0)
call reada(weightcard,'WLONG',wsc,wsc)
call reada(weightcard,'WSCP',wscp,1.0d0)
call reada(weightcard,'WELEC',welec,1.0D0)
call reada(weightcard,'WLONG',wsc,wsc)
call reada(weightcard,'WSCP',wscp,1.0d0)
call reada(weightcard,'WELEC',welec,1.0D0)
diff --git
a/source/cluster/wham/src-M/work_partition.F
b/source/cluster/wham/src-M/work_partition.F
index
ba87bd2
..
f29b01f
100644
(file)
--- a/
source/cluster/wham/src-M/work_partition.F
+++ b/
source/cluster/wham/src-M/work_partition.F
@@
-80,7
+80,7
@@
C & "Processor",i," indstart",indstart(i),
C & " indend",indend(i)," count",scount(i)
C enddo
endif
C & " indend",indend(i)," count",scount(i)
C enddo
endif
- write(iout,*) "just before leave"
+c write(iout,*) "just before leave"
return
end
#endif
return
end
#endif
diff --git
a/source/unres/src_MD-M/MD_A-MTS.F
b/source/unres/src_MD-M/MD_A-MTS.F
index
aa1a6d3
..
ae11faf
100644
(file)
--- a/
source/unres/src_MD-M/MD_A-MTS.F
+++ b/
source/unres/src_MD-M/MD_A-MTS.F
@@
-1700,11
+1700,11
@@
c call chainbuild_cart
& "Time step reduced to",d_time,
& " because of too large initial acceleration."
endif
& "Time step reduced to",d_time,
& " because of too large initial acceleration."
endif
-C if(me.eq.king.or..not.out1file)then
-C write(iout,*) "Potential energy and its components"
-C call enerprint(potEcomp)
+ if(me.eq.king.or..not.out1file)then
+ write(iout,*) "Potential energy and its components"
+ call enerprint(potEcomp)
c write(iout,*) (potEcomp(i),i=0,n_ene)
c write(iout,*) (potEcomp(i),i=0,n_ene)
-C endif
+ endif
potE=potEcomp(0)-potEcomp(20)
totE=EK+potE
itime=0
potE=potEcomp(0)-potEcomp(20)
totE=EK+potE
itime=0
diff --git
a/source/unres/src_MD/unres.F
b/source/unres/src_MD/unres.F
index
5731d5a
..
e50438e
100644
(file)
--- a/
source/unres/src_MD/unres.F
+++ b/
source/unres/src_MD/unres.F
@@
-287,7
+287,7
@@
crc overlap test
#endif
if (outpdb) call pdbout(etot,titel(:32),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
#endif
if (outpdb) call pdbout(etot,titel(:32),ipdb)
if (outmol2) call mol2out(etot,titel(:32))
- if (iretcode.ne.4) call check_ecartint
+ if (minim .and. iretcode.ne.4) call check_ecartint
return
end
c---------------------------------------------------------------------------
return
end
c---------------------------------------------------------------------------
diff --git
a/source/wham/src-M/cxread.F
b/source/wham/src-M/cxread.F
index
c4cc7bb
..
c0319f6
100644
(file)
--- a/
source/wham/src-M/cxread.F
+++ b/
source/wham/src-M/cxread.F
@@
-5,6
+5,7
@@
include 'DIMENSIONS.FREE'
integer MaxTraj
parameter (MaxTraj=2050)
include 'DIMENSIONS.FREE'
integer MaxTraj
parameter (MaxTraj=2050)
+ include 'COMMON.CONTROL'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
include 'COMMON.CHAIN'
include 'COMMON.INTERACT'
include 'COMMON.NAMES'
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
a0b80a5
..
2c40d28
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-189,11
+189,9
@@
c detecting NaNQ
#ifdef MPL
c endif
#endif
#ifdef MPL
c endif
#endif
-#define DEBUG
#ifdef DEBUG
call enerprint(energia,fact)
#endif
#ifdef DEBUG
call enerprint(energia,fact)
#endif
-#undef DEBUG
if (calc_grad) then
C
C Sum up the components of the Cartesian gradient.
if (calc_grad) then
C
C Sum up the components of the Cartesian gradient.
diff --git
a/source/wham/src-M/parmread.F
b/source/wham/src-M/parmread.F
index
eb007cd
..
963212c
100644
(file)
--- a/
source/wham/src-M/parmread.F
+++ b/
source/wham/src-M/parmread.F
@@
-364,7
+364,7
@@
C
do i=-ntyp1,-1
ithetyp(i)=-ithetyp(-i)
enddo
do i=-ntyp1,-1
ithetyp(i)=-ithetyp(-i)
enddo
- write (iout,*) "tu dochodze"
+c write (iout,*) "tu dochodze"
do iblock=1,2
do i=-maxthetyp,maxthetyp
do j=-maxthetyp,maxthetyp
do iblock=1,2
do i=-maxthetyp,maxthetyp
do j=-maxthetyp,maxthetyp
@@
-399,7
+399,7
@@
C write (iout,*) "KURWA1"
do j=-nthetyp,nthetyp
do k=-nthetyp,nthetyp
read (ithep,'(6a)') res1
do j=-nthetyp,nthetyp
do k=-nthetyp,nthetyp
read (ithep,'(6a)') res1
- write(iout,*) res1,i,j,k
+c write(iout,*) res1,i,j,k
read (ithep,*) aa0thet(i,j,k,iblock)
read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
read (ithep,*)
read (ithep,*) aa0thet(i,j,k,iblock)
read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
read (ithep,*)
@@
-821,7
+821,7
@@
cc maxinter is maximum interaction sites
do j=1,nsccortyp
read (isccor,*)
&nterm_sccor(i,j),nlor_sccor(i,j)
do j=1,nsccortyp
read (isccor,*)
&nterm_sccor(i,j),nlor_sccor(i,j)
- write (iout,*) nterm_sccor(i,j)
+c write (iout,*) nterm_sccor(i,j)
v0ijsccor=0.0d0
v0ijsccor1=0.0d0
v0ijsccor2=0.0d0
v0ijsccor=0.0d0
v0ijsccor1=0.0d0
v0ijsccor2=0.0d0
@@
-830,8
+830,8
@@
cc maxinter is maximum interaction sites
nterm_sccor(-i,j)=nterm_sccor(i,j)
nterm_sccor(-i,-j)=nterm_sccor(i,j)
nterm_sccor(i,-j)=nterm_sccor(i,j)
nterm_sccor(-i,j)=nterm_sccor(i,j)
nterm_sccor(-i,-j)=nterm_sccor(i,j)
nterm_sccor(i,-j)=nterm_sccor(i,j)
- write (iout,*) nterm_sccor(i,j),nterm_sccor(-i,j),
- & nterm_sccor(-i,-j),nterm_sccor(i,-j)
+c write (iout,*) nterm_sccor(i,j),nterm_sccor(-i,j),
+c & nterm_sccor(-i,-j),nterm_sccor(i,-j)
do k=1,nterm_sccor(i,j)
read (isccor,*) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
do k=1,nterm_sccor(i,j)
read (isccor,*) kk,v1sccor(k,l,i,j)
& ,v2sccor(k,l,i,j)
diff --git
a/source/wham/src-M/rmscalc.f
b/source/wham/src-M/rmscalc.f
index
8e0b88a
..
e14e115
100644
(file)
--- a/
source/wham/src-M/rmscalc.f
+++ b/
source/wham/src-M/rmscalc.f
@@
-161,7
+161,7
@@
c-------------------------------------------------------------------------
C write (iout,*) "tu2", nres,nsup
noverlap=nres
if (nres.gt.nsup) noverlap=nsup
C write (iout,*) "tu2", nres,nsup
noverlap=nres
if (nres.gt.nsup) noverlap=nsup
- write (iout,*) "tu3,",noverlap
+c write (iout,*) "tu3,",noverlap
do i=1,symetr
nperm=nperm*i
enddo
do i=1,symetr
nperm=nperm*i
enddo