Subject: [gmx-users] error compiling mopac and gromacs

[subarna thakur]

According to the suggestion I have installed the f2c package in my machine.I am unable to find the g2c package. I have included the f2c library by - export LIBS="-lmopac -lf2c". But when I running  ./configure --with-qmmm-mopac --disable-float , an error is comming C compiler cannot create executable. The config.log file shows the following section- 
onfigure:3413: checking for C compiler default output file name
configure:3440: cc -I/usr/local/include -DUSE_MOPAC -L/usr/local/lib conftest.c -lmopac -lf2c >&5
/usr/lib/gcc/i486-linux-gnu/4.3.3/../../../../lib/libf2c.so: undefined reference to `MAIN__'
collect2: ld returned 1 exit status
configure:3443: $? = 1
configure:3481: result:
configure: failed program was:
| /* confdefs.h. */ 
Please suggest a way out.Subarna Thakur





________________________________
From: Gerrit Groenhof <ggroenh at gwdg.de>
To: gmx-users at gromacs.org
Sent: Sat, 12 June, 2010 3:36:54 PM
Subject: Re: Subject: [gmx-users] error compiling mopac and gromacs



Depending on how your libmopac.a was biuld, you need the to include the f2c or g2c library as well.

Gerrit



> Message: 5
> Date: Sat, 12 Jun 2010 14:33:02 +0530 (IST)
> From: subarna thakur <thakur.subarna at yahoo.co.in>
> Subject: [gmx-users] error compiling  mopac and gromacs
> To: gmx-users at gromacs.org
> Message-ID: <371899.78968.qm at web95516.mail.in.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Hi 
> I am trying to link mopac with gromacs in a 32 bit linux machine. I have downloaded the libmopac.a file and kept it under /usr/local/lib. I installed fftw with double precision and then I set the enviornmental variables for linking mopac and gromacs 
> export LDFLAGS="-L/usr/local/lib  -Wl,--wrap,__ctype_b"
> export CPPFLAGS="/usr/local/include -DUSE_MOPAC"
> export LIBS="lmopac
> 
> then I have ran the ./configure --with-qmmm-mopac --disable-float.It seems to run ok.Then I used the make command but an error is comming as follows-
> /usr/local/lib/libmopac.a(lread.o)(.text+0x160): In function `e_rsle':
> : undefined reference to `__wrap___ctype_b'
> /usr/local/lib/libmopac.a(lread.o)(.text+0x21f): In function `e_rsle':
> : undefined reference to `__wrap___ctype_b'
> /usr/local/lib/libmopac.a(lread.o)(.text+0x296): In function `e_rsle':
> : undefined reference to `__wrap___ctype_b'
> /usr/local/lib/libmopac.a(lread.o)(.text+0x2d0): In function `e_rsle':
> : undefined reference to `__wrap___ctype_b'
> /usr/local/lib/libmopac.a(lread.o)(.text+0x8b2): In function `e_rsle':
> : undefined reference to `__wrap___ctype_b'
> /usr/local/lib/libmopac.a(lread.o)(.text+0xb05): more undefined references to `__wrap___ctype_b' follow
> collect2: ld returned 1 exit status
> make[3]: *** [grompp] Error 1
> make[3]: Leaving directory `/usr/gromacs-4.0.3/src/kernel'
> make[2]: *** [all-recursive] Error 1
> make[2]: Leaving directory `/usr/gromacs-4.0.3/src'
> make[1]: *** [all] Error 2
> make[1]: Leaving directory `/usr/gromacs-4.0.3/src'
> make: *** [all-recursive] Error 1
>  
> Please suggest where I have gone wrong.
>  Subarna Thakur
> 
> 
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--
Gerrit Groenhof
MPI biophysical chemistry
Goettingen
Germany
http://wwwuser.gwdg.de/~ggroenh/

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