projects / unres.git / commitdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | patch | inline | side by side (parent: b6e4458)
isnan logical isnan(potEcomp(0)).gt.0
authorCezary Czaplewski <czarek@chem.univ.gda.pl>
Sun, 15 Mar 2020 22:27:46 +0000 (23:27 +0100)
committerCezary Czaplewski <czarek@chem.univ.gda.pl>
Sun, 15 Mar 2020 22:27:46 +0000 (23:27 +0100)
source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F patch | blob | history

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
UNRESPACK 3.x