isnan_pgi

[unres.git] / source / unres / src_MD / energy_p_new_barrier.F

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index efa39f2..2f41df9 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -3895,6 +3895,7 @@ C Derivatives in gamma(i+1)
         gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
      &    +0.5d0*(pizda(1,1)+pizda(2,2))
 C Cartesian derivatives
+!DIR$ UNROLL(0)
         do l=1,3
 c            ghalf1=0.5d0*agg(l,1)
 c            ghalf2=0.5d0*agg(l,2)
@@ -4931,7 +4932,7 @@ c     &     " ithet_end",ithet_end
           sinkt(k)=dsin(k*theti2)
         enddo
 C        if (i.gt.3) then
-        if (i.gt.3 .and. itype(imax0(i-3,1)).ne.ntyp1) then
+        if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0