projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
update
[unres.git]
/
source
/
unres
/
src_MD-M
/
thread.F
diff --git
a/source/unres/src_MD-M/thread.F
b/source/unres/src_MD-M/thread.F
index
9f169a0
..
0c7cbf9
100644
(file)
--- a/
source/unres/src_MD-M/thread.F
+++ b/
source/unres/src_MD-M/thread.F
@@
-146,14
+146,14
@@
cd call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,
cd non_conv)
cd write (iout,'(a,f10.5)')
cd & 'Initial RMS deviation from reference structure:',rms
cd non_conv)
cd write (iout,'(a,f10.5)')
cd & 'Initial RMS deviation from reference structure:',rms
- if (itype(nres).eq.21) then
+ if (itype(nres).eq.ntyp1) then
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
endif
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
endif
- if (itype(1).eq.21) then
+ if (itype(1).eq.ntyp1) then
do j=1,3
dcj=c(j,4)-c(j,3)
c(j,1)=c(j,2)-dcj
do j=1,3
dcj=c(j,4)-c(j,3)
c(j,1)=c(j,2)-dcj
@@
-527,7
+527,7
@@
c---------------------------------------------------------------------------
include "COMMON.NAMES"
double precision energia(0:n_ene)
include "COMMON.NAMES"
double precision energia(0:n_ene)
-#if defined(AIX) || defined(PGI)
+#if defined(AIX) || defined(PGI) || defined(CRAY)
open(istat,file=statname,position='append')
#else
open(istat,file=statname,access='append')
open(istat,file=statname,position='append')
#else
open(istat,file=statname,access='append')