[gmx-users] Re: gmx-users Digest, Vol 51, Issue 75

[ggroenh]

>

Do the referenced functions (grads and inigms exist in your library?

You might need to include the gmx.m

Gerrit

>
>
> Hi Gerrit,
>
> I am having the same problem in 32-bit machine. The error message is :
>
> cc -O3 -fomit-frame-pointer -finline-functions -Wall -Wno-unused - 
> malign-double -funroll-all-loops -o mdrun glaasje.o gctio.o  
> init_sh.o ionize.o do_gct.o relax_sh.o repl_ex.o xutils.o  
> compute_io.o md.o mdrun.o genalg.o -fno-second-underscore  -L/root/ 
> GAMESS-UK-7.0/m4 ../mdlib/.libs/libmd.a -L/usr/X11R6/lib ../ 
> gmxlib/.libs/libgmx.a -lnsl -lfftw3f -lgamess /usr/lib/libg2c.so -lm  
> -lSM -lICE -lX11
> ../mdlib/.libs/libmd.a(qm_gamess.o)(.text+0x17c): In function  
> `call_gamess':
> qm_gamess.c: undefined reference to `grads_'
> ../mdlib/.libs/libmd.a(qm_gamess.o)(.text+0x351): In function  
> `init_gamess':
> qm_gamess.c: undefined reference to `inigms_'
> collect2: ld returned 1 exit status
>
>
> I used  nm /root/GAMESS-UK-7.0/m4/libgamess.a | grep "ver_c"  to  
> know the number of underscore and its output:
>
> 0000e390 T ver_casa__
> 0001a810 T ver_casb__
> 00001490 T ver_ccsd__
> 00000b3e T ver_c__
> 0001ac90 T ver_cphf__
>         U ver_c__
>         U ver_casa__
>         U ver_casb__
>         U ver_ccsd__
>         U ver_cphf__
>
> suggested that the compiler attached double underscore. Accordingly  
> I export the following to suppress it:
>
> export LIBS='-lgamess -lg2c -lm -fno-second-underscore'
>
> Unfortunately, having the same problem.
>
> With regards,
>
> Abu
>
>
>
>
>
>
>
>
>
>
> ----------------------------------------
>> Date: Tue, 8 Jul 2008 18:57:19 +0200
>> From: ggroenh at gwdg.de
>> To: gmx-users at gromacs.org
>> Subject: [gmx-users] compilation problem with mopac in gromacs  
>> 3.3.3,	and	x86_64 machine
>>
>>
>>> Message: 1
>>> Date: Tue, 8 Jul 2008 10:18:30 +0000
>>> From: Abu Naser
>>> Subject: [gmx-users] compilation problem with mopac in gromacs 3.3.3
>>> 	and	x86_64 machine
>>> To:
>>> Message-ID:
>>> Content-Type: text/plain; charset="iso-8859-1"
>>>
>>>
>>> Hi Gerrit,
>>>
>>> I am having problem  during compilation as :
>>>
>>> /mdlib/.libs/libmd_d.a(qm_mopac.o): In function `call_mopac_SH':
>>> qm_mopac.c:(.text+0x2fc): undefined reference to `domop_'
>>> ../mdlib/.libs/libmd_d.a(qm_mopac.o): In function `call_mopac':
>>> qm_mopac.c:(.text+0x831): undefined reference to `domop_'
>>> ../mdlib/.libs/libmd_d.a(qm_mopac.o): In function `init_mopac':
>>> qm_mopac.c:(.text+0xace): undefined reference to `domldt_'
>>> collect2: ld returned 1 exit status
>>>
>>> Can you please give a clue why this is happening?
>>>
>>> with regards,
>>> Abu
>>>
>>>
>>>
>>>
>>>
>> It is either what Nizamov suggests, or yoy do not have a working  
>> mopac
>> library. Did you compile a working stand-alone mopac executable  
>> before
>> creating the library?
>>
>> There is another issue I had with 64 bit machines. The code does not
>> give the correct resutls when compiled in 64 bit mode. I have not  
>> found
>> out why yet.  In the end we had to create static mdrun binary on 32  
>> bit
>> machine.
>>
>> Gerrit
>>
>>
>> _______________________________________________
>> gmx-users mailing list    gmx-users at gromacs.org
>> http://www.gromacs.org/mailman/listinfo/gmx-users
>> Please search the archive at http://www.gromacs.org/search before  
>> posting!
>> Please don't post (un)subscribe requests to the list. Use the
>> www interface or send it to gmx-users-request at gromacs.org.
>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
> _________________________________________________________________
> Find the best and worst places on the planet
> http://clk.atdmt.com/UKM/go/101719807/direct/01/
>
> ------------------------------
>
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before  
> posting!
>
> End of gmx-users Digest, Vol 51, Issue 75
> *****************************************

--
Gerrit Groenhof
MPI biophysical chemistry
Goettingen
Germany
http://www.mpibpc.mpg.de/groups/grubmueller/start/people/ggroenh/index.html