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corrections to numerical and sccor analytical gradient
[unres.git]
/
source
/
unres
/
src_MD
/
geomout.F
diff --git
a/source/unres/src_MD/geomout.F
b/source/unres/src_MD/geomout.F
index
a5c6f96
..
94fd7d7
100644
(file)
--- a/
source/unres/src_MD/geomout.F
+++ b/
source/unres/src_MD/geomout.F
@@
-9,7
+9,7
@@
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
- character*50 tytul
+ character*(*) tytul
dimension ica(maxres)
write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
cmodel write (iunit,'(a5,i6)') 'MODEL',1
dimension ica(maxres)
write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot
cmodel write (iunit,'(a5,i6)') 'MODEL',1
@@
-268,6
+268,7
@@
c----------------------------------------------------------------
include 'COMMON.DISTFIT'
include 'COMMON.MD'
double precision time
include 'COMMON.DISTFIT'
include 'COMMON.MD'
double precision time
+ write (iout,*) "cartout: cartname ",cartname
#if defined(AIX) || defined(PGI)
open(icart,file=cartname,position="append")
#else
#if defined(AIX) || defined(PGI)
open(icart,file=cartname,position="append")
#else
@@
-461,7
+462,7
@@
c-----------------------------------------------------------------
& (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
& +21*nfrag_back
& (utheta(i),ugamma(i),uscdiff(i),i=1,nfrag_back)
write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
& +21*nfrag_back
- elseif(hremd.gt.0) then
+ elseif(hremd.gt.0.or.homol_nset.gt.1) then
write(line2,'(i5)') iset
format2="a005"
else
write(line2,'(i5)') iset
format2="a005"
else