How to compile Mopac 7.1 using g77 or gfortran
in [Fortran]
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From: glen herrmannsfeldt on 2 Oct 2008 13:57 Richard Maine wrote: (snip) > Also note that the message says it is the lower bound that is exceeded. > That's consistent with the index value being negative. It isn't what > you'd expect from the old f66 convention of using 1 for the upper bound > instead of the * that f66 didn't have. One compiler fixed lower bounds checking for * after I noted that it wasn't being checked. There is usually no upper bounds check for *. -- glen
From: Brian Salter-Duke on 2 Oct 2008 17:44 On Thu, 02 Oct 2008 07:55:06 -0400, user1 <user(a)example.net> wrote: > Steven G. Kargl wrote: > > [snip] > >>> >> >> Yeah, it's a monologue! This is definitely poorly written software. >> You need to add the -fno-automatic command line option to get something >> that will run. You're also going to need to investigate other assumptions >> in the software. With your input, the last few lines of the output >> file are >> > > > Earlier versions mopac6 and mopac7 were sloppy F77 that would compile > (fortuitously ?) with f2c+gcc, but not easily with g77. It appears that one of > those older versions has now been run through an automated F77 to F90 translator. Both mopac6 and mopac7 were very widelu used and compiled quite easily with a whole load of compilers. I compiled then on AIX, on IRIS, with their official compilers and on linux with g77. The open source version of mopac7 has the problem, I think, that the support team is not large. I compiled it easily enough some time ago, but I do not recall the details and I'm too busy for a few days to check. Most of the work is going into the commercial MOPAC versions which have grown out of the earlier mopac6 and mopac7 and of course even earlier. It is not great code I agree but this program is an icon of the quantum chemistry community in terms of its very extensive use. I'll try to take another look at the open source version later, but the servers I used for it are being relocated and are off the internet for a while. Brian. -- Brian Salter-Duke Melbourne, Australia My real address is b_duke(AT)bigpond(DOT)net(DOT)au Use this for reply or followup "A good programmer can write Fortran in any language"
From: user1 on 2 Oct 2008 19:36 Brian Salter-Duke wrote: > > Both mopac6 and mopac7 were very widelu used and compiled quite easily > with a whole load of compilers. I compiled then on AIX, on IRIS, with > their official compilers and on linux with g77. I have built it on irix, solaris, linux, and windows, but seldom cleanly out of the package. Of course, there are many different packaged versions floating around. Let's see ... with mopac7 downloaded from openmopac.net ... using g77 will flag various argument mismatches between caller and callee. It can of course be worked around by busting up the source files so caller and callee are not both seen at the same time. --------------------------------------------------------------------------------- user1@h:~/tmp$ user1@h:~/tmp$ wget http://openmopac.net/Downloads/Mopac7source.zip --19:23:16-- http://openmopac.net/Downloads/Mopac7source.zip => `Mopac7source.zip' Resolving openmopac.net... 68.178.232.81 Connecting to openmopac.net|68.178.232.81|:80... connected. HTTP request sent, awaiting response... 200 OK Length: 515,403 (503K) [application/x-zip-compressed] [snip] 19:23:21 (123.55 KB/s) - `Mopac7source.zip' saved [515403/515403] user1@h: ~/tmp user1@h:~/tmp$ user1@h: ~/tmp user1@h:~/tmp$ user1@h: ~/tmp user1@h:~/tmp$ unzip Mopac7source.zip Archive: Mopac7source.zip inflating: tom.f inflating: mopac.csh inflating: test.csh [snip] user1@h:~/tmp$ user1@h:~/tmp$ g77 -w -c *.f ef.f: In subroutine `efstr': ef.f:590: LIMSCF=.FALSE. 1 2 Type disagreement between expressions at (1) and (2) matou1.f: In subroutine `matou1': matou1.f:5: PARAMETER (MAXDIM=MAX(MAXORB,3*NUMATM)) ^ Invalid declaration of or reference to symbol `max' at (^) [initially seen at (^)] matou1.f:37: CHARACTER*2 ELEMNT, ATORBS(9), ITEXT(MAXDIM), JTEXT(MAXDIM),XYZ(3) 1 matou1.f:42: (continued): ALLPRT=(INDEX(KEYWRD,'ALLVEC').NE.0) 2 Invalid declaration of or reference to symbol `itext' at (2) [initially seen at (1)] matou1.f:37: CHARACTER*2 ELEMNT, ATORBS(9), ITEXT(MAXDIM), JTEXT(MAXDIM),XYZ(3) 1 matou1.f:42: (continued): ALLPRT=(INDEX(KEYWRD,'ALLVEC').NE.0) 2 Invalid declaration of or reference to symbol `jtext' at (2) [initially seen at (1)] matou1.f:38: DIMENSION NATOM(MAXDIM) 1 matou1.f:42: (continued): ALLPRT=(INDEX(KEYWRD,'ALLVEC').NE.0) 2 Invalid declaration of or reference to symbol `natom' at (2) [initially seen at (1)] symtrz.f: In subroutine `r00003': symtrz.f:333: SUBROUTINE R00002(COORD,SINA,COSA,I,J) 1 symtrz.f:424: (continued): 9 CALL R00002(COORD,0.707106781186,0.707106781186,1,2) 2 Argument #2 of `r00002' is one precision at (2) but is some other precision at (1) [info -f g77 M GLOBALS] symtrz.f:333: SUBROUTINE R00002(COORD,SINA,COSA,I,J) 1 symtrz.f:424: (continued): 9 CALL R00002(COORD,0.707106781186,0.707106781186,1,2) 2 Argument #3 of `r00002' is one precision at (2) but is some other precision at (1) [info -f g77 M GLOBALS] user1@h: ~/tmp user1@h:~/tmp$ exit
From: tsun-1982 on 6 Oct 2008 08:36 I want compile it on linux gfortran , can you help me? Thank you very much.
From: tsun-1982 on 9 Oct 2008 10:42
I del the line( equivalence (fpc(1), fpc_1), (fpc(2), fpc_2), (fpc(3), a0), (fpc(4), ev), & & (fpc(5), fpc_5), (fpc(6), fpc_6), (fpc(7), fpc_7), (fpc(8), fpc_8), & & (fpc(9), fpc_9), (fpc(10), fpc_10)) of the funcon_C.f90.when I compile it, gfortran *.o ..\src_modules\libmodules.a ..\src_interfaces \libinterfaces.a -o mopac7.exe I get the following error message: "getdat.o: In function `getdat_': getdat.f90:(.text+0x29): undefined reference to `iargc_' getdat.f90:(.text+0x84): undefined reference to `getarg_' refer.o: In function `refer_': refer.f90:(.text+0x158): undefined reference to `__refs_c__allref' refer.f90:(.text+0x18b): undefined reference to `__refs_c__allref' refer.f90:(.text+0x1c1): undefined reference to `__refs_c__allref' refer.f90:(.text+0x1f4): undefined reference to `__refs_c__allref' refer.f90:(.text+0x347): undefined reference to `__refs_c__allref' refer.o:refer.f90:(.text+0x399): more undefined references to `__refs_c__allref' follow" I cannot figure out what's wrong. Any suggestions, thanks! |