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AFM cleaning with pgi compiler
[unres.git]
/
source
/
unres
/
src_MD-M
/
ssMD.F
diff --git
a/source/unres/src_MD-M/ssMD.F
b/source/unres/src_MD-M/ssMD.F
index
2e0ace7
..
aa938b5
100644
(file)
--- a/
source/unres/src_MD-M/ssMD.F
+++ b/
source/unres/src_MD-M/ssMD.F
@@
-138,7
+138,7
@@
c-------TESTING CODE
common /sschecks/ checkstop,transgrad
integer icheck,nicheck,jcheck,njcheck
common /sschecks/ checkstop,transgrad
integer icheck,nicheck,jcheck,njcheck
- double precision echeck(-1:1),deps,ssx0,ljx0
+ double precision echeck(-1:1),deps,ssx0,ljx0,xi,yi,zi
c-------END TESTING CODE
c-------END TESTING CODE
@@
-153,11
+153,11
@@
c-------END TESTING CODE
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
- xi=mod(xi,boxxsize)
+ xi=dmod(xi,boxxsize)
if (xi.lt.0) xi=xi+boxxsize
if (xi.lt.0) xi=xi+boxxsize
- yi=mod(yi,boxysize)
+ yi=dmod(yi,boxysize)
if (yi.lt.0) yi=yi+boxysize
if (yi.lt.0) yi=yi+boxysize
- zi=mod(zi,boxzsize)
+ zi=dmod(zi,boxzsize)
if (zi.lt.0) zi=zi+boxzsize
C define scaling factor for lipids
if (zi.lt.0) zi=zi+boxzsize
C define scaling factor for lipids
@@
-191,11
+191,11
@@
C lipbufthick is thickenes of lipid buffore
xj=c(1,nres+j)
yj=c(2,nres+j)
zj=c(3,nres+j)
xj=c(1,nres+j)
yj=c(2,nres+j)
zj=c(3,nres+j)
- xj=mod(xj,boxxsize)
+ xj=dmod(xj,boxxsize)
if (xj.lt.0) xj=xj+boxxsize
if (xj.lt.0) xj=xj+boxxsize
- yj=mod(yj,boxysize)
+ yj=dmod(yj,boxysize)
if (yj.lt.0) yj=yj+boxysize
if (yj.lt.0) yj=yj+boxysize
- zj=mod(zj,boxzsize)
+ zj=dmod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
if ((zj.gt.bordlipbot)
&.and.(zj.lt.bordliptop)) then
if (zj.lt.0) zj=zj+boxzsize
if ((zj.gt.bordlipbot)
&.and.(zj.lt.bordliptop)) then