correct gradient on cray okeanos

diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F
index a890c0a..b8df2da 100644 (file)
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -119,7 +119,7 @@ c the conventional case
 c    Obtaining the gamma derivatives from sine derivative                               
        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
-     &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
+     &     phi(i).ge.-pi.and.phi(i).le.-pi34) then
          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3) 

diff --git a/source/unres/src_MD/COMMON.CONTROL b/source/unres/src_MD/COMMON.CONTROL
index fd5ff59..eeb46be 100644 (file)
--- a/source/unres/src_MD/COMMON.CONTROL
+++ b/source/unres/src_MD/COMMON.CONTROL
@@ -9,9 +9,10 @@
      &                 vdisulf,searchsc,lmuca,dccart,extconf,out1file,
      &                 gnorm_check,gradout,split_ene,read2sigma
      &                ,start_from_model
-      common /cntrl/ modecalc,iscode,indpdb,indback,indphi,iranconf,
+      common /cntrl/ checkgrad_inc,
+     & modecalc,iscode,indpdb,indback,indphi,iranconf,
      & icheckgrad,minim,i2ndstr,refstr,pdbref,outpdb,outmol2,outx,
-     & iprint,checkgrad_inc,
+     & iprint,
      & overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb
      & ,vdisulf,searchsc,lmuca,dccart,mucadyn,extconf,out1file,
      & constr_dist,gnorm_check,gradout,split_ene,constr_homology,

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index e3ae39d..b9cb967 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -109,7 +109,7 @@ c the conventional case
 c    Obtaining the gamma derivatives from sine derivative                               
        if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
      &     phi(i).gt.pi34.and.phi(i).le.pi.or.
-     &     phi(i).gt.-pi.and.phi(i).le.-pi34) then
+     &     phi(i).ge.-pi.and.phi(i).le.-pi34) then
          call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
          call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)