How to compile Mopac 7.1 using g77 or gfortran
in [Fortran]
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From: Jinsong.Zhao on 1 Oct 2008 22:34 On Oct 2, 12:52 am, Tobias Burnus <bur...(a)net-b.de> wrote: > > I sincerely doubt this. (Not that compiler bugs don't exist, but > programming errors are much more likely.) Looking at the valgrind > output (using gfortran) and at ifort -check all, I would claim that > > if (mode == 1) then > ... > else > allocate(c(norbs, norbs), wj(1), wk(1), eigs(norbs), > dxyz(3*numat), grad(nvar)) > ... > end if > grad = 0.d0 ! <<< Line 47 > > is wrong if grad is not allocated (as valgrind & ifort -check all > indicate). Moving up "grad" one line or allocating it for mode == 1 > helps. (No, I'm not reading the whole program to check what is the > algorithmically correct solution.) > > Tobias Thank you, Tobias, for your test. if grad = 0.d0 is moved up one line, then grad will not be execute using the above input file, and will give error results. if grad = 0.d0 is put before if (mode == 1) (line 12), then also segmentation fault. it is same to be placed at line. Regards, Jinsong
From: Jinsong.Zhao on 1 Oct 2008 22:38 On Oct 2, 10:34 am, ka...(a)REMOVE.apl.washington.edu (Steven G. Kargl) wrote: > > You want to update to a newer version. You have 4.2.4 and 4.3.2 > as released versions, and from the gfortran wiki you can get a > bleeding edge pre-release of 4.4.0. I will try the newer version. > > > Read the documentation. -Wall will give many more warns on things > like variables used but uninitialized. > I have read the warning message. there are no warnings about variables used but uninitialized. Thanks again. Jinsong
From: Steven G. Kargl on 1 Oct 2008 23:59 In article <2f1e736a-f167-4815-a18a-bf08ece33557(a)u65g2000hsc.googlegroups.com>, "Jinsong.Zhao(a)gmail.com" <Jinsong.Zhao(a)gmail.com> writes: > On Oct 2, 10:34�am, ka...(a)REMOVE.apl.washington.edu (Steven G. Kargl) > wrote: >> >> Read the documentation. �-Wall will give many more warns on things >> like variables used but uninitialized. >> > I have read the warning message. there are no warnings about variables > used but uninitialized. Did you use -Wall? Because I find, REMOVE:kargl[335] grep -i uninit sgk.log enpart.F90:574: warning: 'j1' may be used uninitialized in this function enpart.F90:574: warning: 'j4' may be used uninitialized in this function mndod.F90:433: warning: 'f1' may be used uninitialized in this function mndod.F90:433: warning: 'f2' may be used uninitialized in this function -- steve
From: Steven G. Kargl on 2 Oct 2008 00:26 In article <bb182196-3796-4281-b193-3ec40df1bf2e(a)y21g2000hsf.googlegroups.com>, "Jinsong.Zhao(a)gmail.com" <Jinsong.Zhao(a)gmail.com> writes: > On Oct 2, 12:52�am, Tobias Burnus <bur...(a)net-b.de> wrote: >> >> I sincerely doubt this. (Not that compiler bugs don't exist, but >> programming errors are much more likely.) Looking at the valgrind >> output (using gfortran) and at ifort -check all, I would claim that >> >> � � � if (mode == 1) then >> � � � � ... >> � � � else >> � � � � allocate(c(norbs, norbs), wj(1), wk(1), eigs(norbs), >> dxyz(3*numat), grad(nvar)) >> � � � � ... >> � � � end if >> � � � grad = 0.d0 �! <<< Line 47 >> >> is wrong if grad is not allocated (as valgrind & ifort -check all >> indicate). Moving up "grad" one line or allocating it for mode == 1 >> helps. (No, I'm not reading the whole program to check what is the >> algorithmically correct solution.) >> >> Tobias > Thank you, Tobias, for your test. > if grad = 0.d0 is moved up one line, then grad will not be execute > using the above input file, and will give error results. > if grad = 0.d0 is put before if (mode == 1) (line 12), then also > segmentation fault. it is same to be placed at line. grad isn't allocated. For your input file, it appears you've located a bug in mopac REMOVE:kargl[381] ./mopac sgk.dat STOP grad not allocated! REMOVE:kargl[382] diff -u setup_mopac_arrays.F90.orig setup_mopac_arrays.F90 --- setup_mopac_arrays.F90.orig 2008-10-01 21:08:55.000000000 -0700 +++ setup_mopac_arrays.F90 2008-10-01 21:10:03.000000000 -0700 @@ -44,6 +44,11 @@ allocate(fb(mpack), cb(norbs, norbs), pbold(6*mpack), pbold2(6*mpack), & & pbold3(max(mpack, 400))) end if + + if (.not. allocated(grad)) then + stop 'grad not allocated!' + end if + grad = 0.d0 else !
From: Steven G. Kargl on 2 Oct 2008 00:31
In article <QOOdnUfwHYcd0HnVnZ2dnUVZ_o_inZ2d(a)comcast.com>, kargl(a)REMOVE.apl.washington.edu (Steven G. Kargl) writes: > In article <bb182196-3796-4281-b193-3ec40df1bf2e(a)y21g2000hsf.googlegroups.com>, > "Jinsong.Zhao(a)gmail.com" <Jinsong.Zhao(a)gmail.com> writes: >> On Oct 2, 12:52�am, Tobias Burnus <bur...(a)net-b.de> wrote: >>> >>> I sincerely doubt this. (Not that compiler bugs don't exist, but >>> programming errors are much more likely.) Looking at the valgrind >>> output (using gfortran) and at ifort -check all, I would claim that >>> >>> � � � if (mode == 1) then >>> � � � � ... >>> � � � else >>> � � � � allocate(c(norbs, norbs), wj(1), wk(1), eigs(norbs), >>> dxyz(3*numat), grad(nvar)) >>> � � � � ... >>> � � � end if >>> � � � grad = 0.d0 �! <<< Line 47 >>> >>> is wrong if grad is not allocated (as valgrind & ifort -check all >>> indicate). Moving up "grad" one line or allocating it for mode == 1 >>> helps. (No, I'm not reading the whole program to check what is the >>> algorithmically correct solution.) >>> >>> Tobias >> Thank you, Tobias, for your test. >> if grad = 0.d0 is moved up one line, then grad will not be execute >> using the above input file, and will give error results. >> if grad = 0.d0 is put before if (mode == 1) (line 12), then also >> segmentation fault. it is same to be placed at line. > > grad isn't allocated. For your input file, it appears you've located > a bug in mopac > > REMOVE:kargl[381] ./mopac sgk.dat > STOP grad not allocated! > REMOVE:kargl[382] diff -u setup_mopac_arrays.F90.orig setup_mopac_arrays.F90 > --- setup_mopac_arrays.F90.orig 2008-10-01 21:08:55.000000000 -0700 > +++ setup_mopac_arrays.F90 2008-10-01 21:10:03.000000000 -0700 > @@ -44,6 +44,11 @@ > allocate(fb(mpack), cb(norbs, norbs), pbold(6*mpack), pbold2(6*mpack), & > & pbold3(max(mpack, 400))) > end if > + > + if (.not. allocated(grad)) then > + stop 'grad not allocated!' > + end if > + > grad = 0.d0 > else > ! Ugh! A a crappy piece of software! After fixing REMOVE:kargl[413] diff -u deriv.F90.orig deriv.F90 --- deriv.F90.orig 2008-10-01 21:27:45.000000000 -0700 +++ deriv.F90 2008-10-01 21:27:43.000000000 -0700 @@ -69,6 +69,9 @@ !*********************************************************************** data icalcn/ 0/ if (icalcn /= numcal) then + if (.not. allocated(aidref)) then + allocate(aidref(nvar)) + end if aidref = 0.d0 aifrst = index(keywrd,' RESTART') == 0 saddle = index(keywrd, " SADDLE") /= 0 you hit REMOVE:kargl[412] ./mopac sgk.dat At line 109 of file cartab.F90 Fortran runtime error: Array reference out of bounds for array 'nallop', lower bound of dimension 1 exceeded (-1077948016 < 1) -- steve |