From a43ca72434f567c64e9ab54c6c84ba9c214ab3d0 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Fri, 10 Mar 2017 21:11:31 +0100 Subject: [PATCH] correct gradient on cray okeanos --- source/unres/src_MD-M/intcartderiv.F | 2 +- source/unres/src_MD/COMMON.CONTROL | 5 +++-- source/unres/src_MD/intcartderiv.F | 2 +- 3 files changed, 5 insertions(+), 4 deletions(-) diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F index a890c0a..b8df2da 100644 --- 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 --- 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 --- 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) -- 1.7.9.5