[gmx-users] compilation problem with mopac in gromacs 3.3.3

[Abu Naser]

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
> 
> 
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