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zmiany po usunieciu diagnostyki...
author
Adam Kazimierz Sieradzan
<adasko@sun1.chem.univ.gda.pl>
Mon, 18 Jun 2012 09:56:28 +0000
(
05:56
-0400)
committer
Adam Kazimierz Sieradzan
<adasko@sun1.chem.univ.gda.pl>
Mon, 18 Jun 2012 09:56:28 +0000
(
05:56
-0400)
12 files changed:
bin/unres/MD/unres_ifort_MPICH_GAB.exe
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examples/unres/MD/ff_gab/1L2Y_minim.inp
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examples/unres/MD/ff_gab/unres.pbs
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source/unres/src_MD/COMMON.LOCAL
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source/unres/src_MD/Makefile_MPICH_ifort
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source/unres/src_MD/cinfo.f
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source/unres/src_MD/energy_p_new_barrier.F
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source/unres/src_MD/initialize_p.F
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source/unres/src_MD/int_to_cart.f
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source/unres/src_MD/intcartderiv.F
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source/unres/src_MD/map.f
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source/unres/src_MD/readrtns.F
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diff --git
a/bin/unres/MD/unres_ifort_MPICH_GAB.exe
b/bin/unres/MD/unres_ifort_MPICH_GAB.exe
index
17aa073
..
51bbafe
100755
(executable)
Binary files a/bin/unres/MD/unres_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres_ifort_MPICH_GAB.exe differ
diff --git
a/examples/unres/MD/ff_gab/1L2Y_minim.inp
b/examples/unres/MD/ff_gab/1L2Y_minim.inp
index
286b667
..
b6e6e25
100644
(file)
--- a/
examples/unres/MD/ff_gab/1L2Y_minim.inp
+++ b/
examples/unres/MD/ff_gab/1L2Y_minim.inp
@@
-1,5
+1,5
@@
1L2Y
1L2Y
-SEED=-3059743 PDBREF MINIMIZE
+SEED=-3059743 PDBREF ENE
maxmin=1000
WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
maxmin=1000
WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
diff --git
a/examples/unres/MD/ff_gab/unres.pbs
b/examples/unres/MD/ff_gab/unres.pbs
index
367e87f
..
f983fb9
100755
(executable)
--- a/
examples/unres/MD/ff_gab/unres.pbs
+++ b/
examples/unres/MD/ff_gab/unres.pbs
@@
-1,7
+1,7
@@
#!/bin/sh
#PBS -N PGA
#PBS -q dque
#!/bin/sh
#PBS -N PGA
#PBS -q dque
-#PBS -l nodes=58:ppn=2
+#PBS -l nodes=1:ppn=1
#PBS -l walltime=24:00:00
#-----------------------------------------------------------------------------
export POT=GB
#PBS -l walltime=24:00:00
#-----------------------------------------------------------------------------
export POT=GB
diff --git
a/source/unres/src_MD/COMMON.LOCAL
b/source/unres/src_MD/COMMON.LOCAL
index
837a7a3
..
a3f68dc
100644
(file)
--- a/
source/unres/src_MD/COMMON.LOCAL
+++ b/
source/unres/src_MD/COMMON.LOCAL
@@
-29,7
+29,8
@@
C Parameters of ab initio-derived potential of virtual-bond-angle bending
C Virtual-bond lenghts
double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv
integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,
C Virtual-bond lenghts
double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv
integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,
- & iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
+ & iphi_end,iphid_start,iphid_end,itau_start,itau_end,ibond_start,
+ & ibond_end,
& ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
& iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
& iint_end,iphi1_start,iphi1_end,
& ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
& iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
& iint_end,iphi1_start,iphi1_end,
@@
-42,7
+43,8
@@
C Virtual-bond lenghts
& iint_count(0:max_fg_procs-1),iint_displ(0:max_fg_procs-1)
common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
common /indices/ loc_start,loc_end,ithet_start,ithet_end,
& iint_count(0:max_fg_procs-1),iint_displ(0:max_fg_procs-1)
common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
common /indices/ loc_start,loc_end,ithet_start,ithet_end,
- & iphi_start,iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
+ & iphi_start,iphi_end,iphid_start,iphid_end,itau_start,itau_end,
+ & ibond_start,ibond_end,
& ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
& iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
& iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ,
& ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
& iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
& iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ,
diff --git
a/source/unres/src_MD/Makefile_MPICH_ifort
b/source/unres/src_MD/Makefile_MPICH_ifort
index
8846882
..
d60f106
100644
(file)
--- a/
source/unres/src_MD/Makefile_MPICH_ifort
+++ b/
source/unres/src_MD/Makefile_MPICH_ifort
@@
-44,7
+44,7
@@
object = unres.o arcos.o cartprint.o chainbuild.o convert.o initialize_p.o \
cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
eigen.o blas.o add.o entmcm.o minim_mcmf.o \
cored.o rmdd.o geomout.o readpdb.o regularize.o thread.o fitsq.o mcm.o \
mc.o bond_move.o refsys.o check_sc_distr.o check_bond.o contact.o djacob.o \
eigen.o blas.o add.o entmcm.o minim_mcmf.o \
- MP.o compare_s1.o prng_32.o \
+ MP.o compare_s1.o prng.o \
banach.o rmsd.o elecont.o dihed_cons.o \
sc_move.o local_move.o \
intcartderiv.o lagrangian_lesyng.o\
banach.o rmsd.o elecont.o dihed_cons.o \
sc_move.o local_move.o \
intcartderiv.o lagrangian_lesyng.o\
diff --git
a/source/unres/src_MD/cinfo.f
b/source/unres/src_MD/cinfo.f
index
a0005f6
..
9b22a2e
100644
(file)
--- a/
source/unres/src_MD/cinfo.f
+++ b/
source/unres/src_MD/cinfo.f
@@
-1,10
+1,10
@@
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 274
+C 2 5 295
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.5 build 274'
- write(iout,*)'compiled Fri Jun 15 02:51:50 2012'
+ write(iout,*)'Version 2.5 build 295'
+ write(iout,*)'compiled Mon Jun 18 05:08:20 2012'
write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
diff --git
a/source/unres/src_MD/energy_p_new_barrier.F
b/source/unres/src_MD/energy_p_new_barrier.F
index
f07517b
..
851ad39
100644
(file)
--- a/
source/unres/src_MD/energy_p_new_barrier.F
+++ b/
source/unres/src_MD/energy_p_new_barrier.F
@@
-471,7
+471,7
@@
cMS$ATTRIBUTES C :: proc_proc
include 'mpif.h'
#endif
double precision gradbufc(3,maxres),gradbufx(3,maxres),
include 'mpif.h'
#endif
double precision gradbufc(3,maxres),gradbufx(3,maxres),
- & glocbuf(4*maxres),gradbufc_sum(3,maxres)
+ & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
include 'COMMON.SETUP'
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
include 'COMMON.SETUP'
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
@@
-774,6
+774,21
@@
c enddo
do i=1,4*nres
glocbuf(i)=gloc(i,icg)
enddo
do i=1,4*nres
glocbuf(i)=gloc(i,icg)
enddo
+#define DEBUG
+#ifdef DEBUG
+ write (iout,*) "gloc_sc before reduce"
+ do i=1,nres
+ do j=1,3
+ write (iout,*) i,j,gloc_sc(j,i,icg)
+ enddo
+ enddo
+#endif
+#undef DEBUG
+ do i=1,nres
+ do j=1,3
+ gloc_scbuf(j,i)=gloc_sc(j,i,icg)
+ enddo
+ enddo
time00=MPI_Wtime()
call MPI_Barrier(FG_COMM,IERR)
time_barrier_g=time_barrier_g+MPI_Wtime()-time00
time00=MPI_Wtime()
call MPI_Barrier(FG_COMM,IERR)
time_barrier_g=time_barrier_g+MPI_Wtime()-time00
@@
-784,7
+799,19
@@
c enddo
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
time_reduce=time_reduce+MPI_Wtime()-time00
time_reduce=time_reduce+MPI_Wtime()-time00
+#define DEBUG
+#ifdef DEBUG
+ write (iout,*) "gloc_sc after reduce"
+ do i=1,nres
+ do j=1,3
+ write (iout,*) i,j,gloc_sc(j,i,icg)
+ enddo
+ enddo
+#endif
+#undef DEBUG
#ifdef DEBUG
write (iout,*) "gloc after reduce"
do i=1,4*nres
#ifdef DEBUG
write (iout,*) "gloc after reduce"
do i=1,4*nres
@@
-5869,7
+5896,7
@@
C Set lprn=.true. for debugging
c lprn=.true.
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
c lprn=.true.
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
- do i=iphi_start-1,iphi_end+1
+ do i=itau_start,itau_end
esccor_ii=0.0D0
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
esccor_ii=0.0D0
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
@@
-5895,8
+5922,9
@@
c 3 = SC...Ca...Ca...SCi
& .or.(itype(i-2).eq.21)))
& .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
& (itype(i-1).eq.21)))) cycle
& .or.(itype(i-2).eq.21)))
& .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
& (itype(i-1).eq.21)))) cycle
- if ((intertyp.eq.2).and.(i.le.iphi_start-1)) cycle
- if ((intertyp.eq.1).and.(i.ge.iphi_end+1)) cycle
+ if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
+ if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+ & cycle
do j=1,nterm_sccor(isccori,isccori1)
v1ij=v1sccor(j,intertyp,isccori,isccori1)
v2ij=v2sccor(j,intertyp,isccori,isccori1)
do j=1,nterm_sccor(isccori,isccori1)
v1ij=v1sccor(j,intertyp,isccori,isccori1)
v2ij=v2sccor(j,intertyp,isccori,isccori1)
@@
-5906,7
+5934,7
@@
c 3 = SC...Ca...Ca...SCi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
-c write (iout,*) "WTF",intertyp,i,itype(i),
+c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
c &gloc_sc(intertyp,i-3,icg)
if (lprn)
& write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
c &gloc_sc(intertyp,i-3,icg)
if (lprn)
& write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
diff --git
a/source/unres/src_MD/initialize_p.F
b/source/unres/src_MD/initialize_p.F
index
75c98de
..
7db117d
100644
(file)
--- a/
source/unres/src_MD/initialize_p.F
+++ b/
source/unres/src_MD/initialize_p.F
@@
-564,6
+564,9
@@
C Partition local interactions
iphi_end=iturn3_end+2
iturn3_start=iturn3_start-1
iturn3_end=iturn3_end-1
iphi_end=iturn3_end+2
iturn3_start=iturn3_start-1
iturn3_end=iturn3_end-1
+ call int_bounds(nres-3,itau_start,itau_end)
+ itau_start=itau_start+3
+ itau_end=itau_end+3
call int_bounds(nres-3,iphi1_start,iphi1_end)
iphi1_start=iphi1_start+3
iphi1_end=iphi1_end+3
call int_bounds(nres-3,iphi1_start,iphi1_end)
iphi1_start=iphi1_start+3
iphi1_end=iphi1_end+3
@@
-1090,6
+1093,8
@@
c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2
idihconstr_end=ndih_constr
iphid_start=iphi_start
iphid_end=iphi_end-1
idihconstr_end=ndih_constr
iphid_start=iphi_start
iphid_end=iphi_end-1
+ itau_start=4
+ itau_end=nres
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt+1
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt+1
diff --git
a/source/unres/src_MD/int_to_cart.f
b/source/unres/src_MD/int_to_cart.f
index
b2d378e
..
73e8384
100644
(file)
--- a/
source/unres/src_MD/int_to_cart.f
+++ b/
source/unres/src_MD/int_to_cart.f
@@
-181,7
+181,7
@@
c write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3)
endif
if ((itype(3).ne.10).and.(nres.ge.3)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
endif
if ((itype(3).ne.10).and.(nres.ge.3)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
- write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
+c write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
endif
if ((itype(4).ne.10).and.(nres.ge.4)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
endif
if ((itype(4).ne.10).and.(nres.ge.4)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
@@
-238,8
+238,8
@@
c Setting dE/ddnres-1
if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
& *dtauangle(j,2,3,nres)
if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
& *dtauangle(j,2,3,nres)
- write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
- & dtauangle(j,2,3,nres), gxcart(j,nres-1)
+c write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
+c & dtauangle(j,2,3,nres), gxcart(j,nres-1)
if (itype(nres-2).ne.10) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
& *dtauangle(j,3,3,nres)
if (itype(nres-2).ne.10) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
& *dtauangle(j,3,3,nres)
@@
-258,8
+258,8
@@
c Setting dE/ddnres-1
if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
& dtauangle(j,2,2,nres+1)
if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
& dtauangle(j,2,2,nres+1)
- write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
- & dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
+c write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
+c & dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
endif
enddo
endif
endif
enddo
endif
diff --git
a/source/unres/src_MD/intcartderiv.F
b/source/unres/src_MD/intcartderiv.F
index
dd4db24
..
c220540
100644
(file)
--- a/
source/unres/src_MD/intcartderiv.F
+++ b/
source/unres/src_MD/intcartderiv.F
@@
-151,7
+151,7
@@
c Obtaining the gamma derivatives from cosine derivative
Calculate derivative of Tauangle
#ifdef PARINTDER
Calculate derivative of Tauangle
#ifdef PARINTDER
- do i=iphi1_start-1,iphi1_end
+ do i=itau_start,itau_end
#else
do i=3,nres
#endif
#else
do i=3,nres
#endif
@@
-226,7
+226,7
@@
c enddo
enddo
CC Second case Ca...Ca...Ca...SC
#ifdef PARINTDER
enddo
CC Second case Ca...Ca...Ca...SC
#ifdef PARINTDER
- do i=iphi1_start,iphi1_end
+ do i=itau_start,itau_end
#else
do i=4,nres
#endif
#else
do i=4,nres
#endif
@@
-291,7
+291,7
@@
c Obtaining the gamma derivatives from cosine derivative
& dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
& dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
- write(iout,*) i,j,"else", dtauangle(j,2,3,i)
+c write(iout,*) i,j,"else", dtauangle(j,2,3,i)
enddo
endif
enddo
enddo
endif
enddo
@@
-300,7
+300,7
@@
c Obtaining the gamma derivatives from cosine derivative
CCC third case SC...Ca...Ca...SC
#ifdef PARINTDER
CCC third case SC...Ca...Ca...SC
#ifdef PARINTDER
- do i=iphi1_start-1,iphi1_end
+ do i=itau_start,itau_end
#else
do i=3,nres
#endif
#else
do i=3,nres
#endif
@@
-364,7
+364,7
@@
c Obtaining the gamma derivatives from cosine derivative
& dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
& dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
- write(iout,*) "else",i
+c write(iout,*) "else",i
enddo
endif
enddo
enddo
endif
enddo
@@
-458,12
+458,12
@@
c obtaining the derivatives of omega from cosines
#if defined(MPI) && defined(PARINTDER)
if (nfgtasks.gt.1) then
#ifdef DEBUG
#if defined(MPI) && defined(PARINTDER)
if (nfgtasks.gt.1) then
#ifdef DEBUG
-cd write (iout,*) "Gather dtheta"
+ write (iout,*) "Gather dtheta"
cd call flush(iout)
cd call flush(iout)
- write (iout,*) "dtheta before gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
- enddo
+c write (iout,*) "dtheta before gather"
+c do i=1,nres
+c write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
+c enddo
#endif
call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
& MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
#endif
call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
& MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
diff --git
a/source/unres/src_MD/map.f
b/source/unres/src_MD/map.f
index
6ea2632
..
9dbe64e
100644
(file)
--- a/
source/unres/src_MD/map.f
+++ b/
source/unres/src_MD/map.f
@@
-56,6
+56,7
@@
Cd write (iout,*) i,iii,(nn(j),j=1,nmap)
enddo ! k
enddo ! j
call chainbuild
enddo ! k
enddo ! j
call chainbuild
+ call int_from_cart1(.false.)
if (minim) then
call geom_to_var(nvar,x)
call minimize(etot,x,iretcode,nfun)
if (minim) then
call geom_to_var(nvar,x)
call minimize(etot,x,iretcode,nfun)
diff --git
a/source/unres/src_MD/readrtns.F
b/source/unres/src_MD/readrtns.F
index
6ce9ec3
..
988983e
100644
(file)
--- a/
source/unres/src_MD/readrtns.F
+++ b/
source/unres/src_MD/readrtns.F
@@
-2192,6
+2192,7
@@
c print *,"Processor",myrank," fg_rank",fg_rank
#if defined(AIX) || defined(PGI)
if (me.eq.king .or. .not. out1file)
& open(iout,file=outname,status='unknown')
#if defined(AIX) || defined(PGI)
if (me.eq.king .or. .not. out1file)
& open(iout,file=outname,status='unknown')
+c#define DEBUG
#ifdef DEBUG
if (fg_rank.gt.0) then
write (liczba,'(i3.3)') myrank/nfgtasks
#ifdef DEBUG
if (fg_rank.gt.0) then
write (liczba,'(i3.3)') myrank/nfgtasks
@@
-2200,6
+2201,7
@@
c print *,"Processor",myrank," fg_rank",fg_rank
& status='unknown')
endif
#endif
& status='unknown')
endif
#endif
+c#undef DEBUG
if(me.eq.king) then
open(igeom,file=intname,status='unknown',position='append')
open(ipdb,file=pdbname,status='unknown')
if(me.eq.king) then
open(igeom,file=intname,status='unknown',position='append')
open(ipdb,file=pdbname,status='unknown')
@@
-2211,14
+2213,17
@@
c1out open(iout,file=outname,status='unknown')
#else
if (me.eq.king .or. .not.out1file)
& open(iout,file=outname,status='unknown')
#else
if (me.eq.king .or. .not.out1file)
& open(iout,file=outname,status='unknown')
+c#define DEBUG
#ifdef DEBUG
if (fg_rank.gt.0) then
#ifdef DEBUG
if (fg_rank.gt.0) then
+ print "Processor",fg_rank," opening output file"
write (liczba,'(i3.3)') myrank/nfgtasks
write (ll,'(bz,i3.3)') fg_rank
open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
& status='unknown')
endif
#endif
write (liczba,'(i3.3)') myrank/nfgtasks
write (ll,'(bz,i3.3)') fg_rank
open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
& status='unknown')
endif
#endif
+c#undef DEBUG
if(me.eq.king) then
open(igeom,file=intname,status='unknown',access='append')
open(ipdb,file=pdbname,status='unknown')
if(me.eq.king) then
open(igeom,file=intname,status='unknown',access='append')
open(ipdb,file=pdbname,status='unknown')