From a7f6c0ca4571da550f1bdbe1c43398f220e9b454 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sun, 15 Mar 2020 23:27:46 +0100 Subject: [PATCH] isnan logical isnan(potEcomp(0)).gt.0 --- source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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 --- 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 -- 1.7.9.5