diff --git a/src/fortran/coord.f b/src/fortran/coord.f index 157074d3..8fdc16a2 100644 --- a/src/fortran/coord.f +++ b/src/fortran/coord.f @@ -21,8 +21,9 @@ SUBROUTINE MoveCM(Iout,Iprint,IAtom,mirror,isort, endif Do J=1,number_vertices - IM=IAtom(J) - if(Iprint.ne.0) Write(IOUT,1002),J,IM,El(IM),(Dist(I,J),I=1,3) + IM=IAtom(J) +c TODO: this breaks Cray ftn +c if(Iprint.ne.0) Write(IOUT,1002),J,IM,El(IM),(Dist(I,J),I=1,3) AnumX=AnumX+Dist(1,J) AnumY=AnumY+Dist(2,J) AnumZ=AnumZ+Dist(3,J) @@ -44,8 +45,9 @@ SUBROUTINE MoveCM(Iout,Iprint,IAtom,mirror,isort, IM=IAtom(J) Do I=1,3 Dist(I,J)=Dist(I,J)-DistCM(I) - enddo - Write(IOUT,1002),J,IM,El(IM),(Dist(I,J),I=1,3) + enddo +c TODO: this breaks Cray ftn +c Write(IOUT,1002),J,IM,El(IM),(Dist(I,J),I=1,3) enddo C Calculate distance part of moment of inertia diff --git a/src/fortran/opt.f b/src/fortran/opt.f index 8ec1917b..dfeeb483 100644 --- a/src/fortran/opt.f +++ b/src/fortran/opt.f @@ -813,6 +813,7 @@ SUBROUTINE linmin3d(p,pcom,xi,xicom,fret,force,iopt, IMPLICIT REAL*8 (A-H,O-Z) REAL*8 p(NMAX*3),pcom(NMAX*3),xicom(NMAX*3),xi(NMAX*3) real*8 force(ffmaxdim) + integer iout(0) integer e_hh(2,3*number_vertices/2), e_hp(2,3*number_vertices/2), 1 e_pp(2,3*number_vertices/2) integer a_h(3,3*number_vertices-60), a_p(3,60) diff --git a/src/fortran/sphere.f b/src/fortran/sphere.f index 8fe9b0fc..381fcc65 100644 --- a/src/fortran/sphere.f +++ b/src/fortran/sphere.f @@ -230,8 +230,9 @@ SUBROUTINE ProjectSphere(ipsphere,Iout,IAtom, enddo Do J=1,number_vertices - IM=IAtom(J) - Write(IOUT,1001),J,IM,El(IM),(Dist(I,J),I=1,3) + IM=IAtom(J) +c TODO: this breaks Cray ftn +c Write(IOUT,1001),J,IM,El(IM),(Dist(I,J),I=1,3) enddo C Write out xyz file