How to compile Mopac 7.1 using g77 or gfortran
in [Fortran]
|
From: Jinsong.Zhao on 9 Oct 2008 22:49 On Oct 9, 11:11 pm, ka...(a)REMOVE.apl.washington.edu (Steven G. Kargl) wrote: > > You failed to identify the OS, but if you are using FreeBSD > then apply the following patch and do > > cd src_modules > make > cd ../src_interfaces > make > .. > cd ../src_subroutine > make > Thank you very much Steven! I am on a Linux platform, and don't know how to patch the source code with your patch. I read your patch, and do it by hand. I try to build it using GNU Fortran (GCC) 4.4.0 20080603 (experimental) [trunk revision 136333]. I could build it successfully, however, when I run it, it also break. I will try to debug it. Thanks again. Regards, Jinsong
From: JB on 10 Oct 2008 05:25 On 2008-10-10, Jinsong.Zhao(a)gmail.com <Jinsong.Zhao(a)gmail.com> wrote: > Thank you very much Steven! I am on a Linux platform, and don't know > how to patch the source code with your patch. Patches can be applied with the (creatively named) 'patch' program. The command-line syntax is perhaps a bit strange, so be sure to rtfm. -- JB
From: user1 on 10 Oct 2008 14:30 Steven G. Kargl wrote: [snip] > > diff -ruNbB mopac.orig/src_subroutines/sgk.dat mopac/src_subroutines/sgk.dat > --- mopac.orig/src_subroutines/sgk.dat 1969-12-31 16:00:00.000000000 -0800 > +++ mopac/src_subroutines/sgk.dat 2008-10-01 20:59:55.000000000 -0700 > @@ -0,0 +1,9 @@ > +AM1 T=600 NOINTER VECTORS LOCAL EF > +EXAMPLE OF MOPAC DATA-SET FOR ETHYLENE > +The only geometric constraint is that the system must be planar > +C 0 0 0 0 0 0 0 0 0 > +C 1.3 1 0 0 0 0 1 0 0 > +H 1.1 1 120 1 0 0 2 1 0 > +H 1.1 1 120 1 0 0 1 2 3 > +H 1.1 1 120 1 180 0 1 2 3 > +H 1.1 1 120 1 0 0 2 1 5 > What did your output (sgk.out) look like ? I applied your patches and tried it. See lot's of NaN's in output.
From: Steven G. Kargl on 10 Oct 2008 21:17 In article <gco6vv$4l8$1(a)registered.motzarella.org>, user1 <user(a)example.net> writes: > Steven G. Kargl wrote: >> diff -ruNbB mopac.orig/src_subroutines/sgk.dat mopac/src_subroutines/sgk.dat >> --- mopac.orig/src_subroutines/sgk.dat 1969-12-31 16:00:00.000000000 -0800 >> +++ mopac/src_subroutines/sgk.dat 2008-10-01 20:59:55.000000000 -0700 >> @@ -0,0 +1,9 @@ >> +AM1 T=600 NOINTER VECTORS LOCAL EF >> +EXAMPLE OF MOPAC DATA-SET FOR ETHYLENE >> +The only geometric constraint is that the system must be planar >> +C 0 0 0 0 0 0 0 0 0 >> +C 1.3 1 0 0 0 0 1 0 0 >> +H 1.1 1 120 1 0 0 2 1 0 >> +H 1.1 1 120 1 0 0 1 2 3 >> +H 1.1 1 120 1 180 0 1 2 3 >> +H 1.1 1 120 1 0 0 2 1 5 >> > What did your output (sgk.out) look like ? > > I applied your patches and tried it. > > See lot's of NaN's in output. > Yes, lots of NaNs. The input file is from the OP. I have no idea if the inputs are valid. -- steve
From: tsun-1982 on 13 Oct 2008 09:53
I can compile mopac7.1 on gfortran 4.3.2 by the method of user1,but it can't run of mopac7.exe. I get the following error message: 'Segmentation fault' any qustion? Thank you very much. |