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isnan logical isnan(potEcomp(0)).gt.0
[unres.git]
/
source
/
unres
/
src_MD-M-SAXS-homology
/
MD_A-MTS.F
diff --git
a/source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
b/source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
index
4346d00
..
a8efa20
100644
(file)
--- a/
source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
+++ b/
source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
@@
-403,7
+403,7
@@
c Calculate energy and forces
call zerograd
call etotal(potEcomp)
! AL 4/17/17: Reduce the steps if NaNs occurred.
- if (potEcomp(0).gt.0.99e20 .or. isnan(potEcomp(0)).gt.0) then
+ if (potEcomp(0).gt.0.99e20 .or. isnan(potEcomp(0))) then
d_time=d_time/2
cycle
endif