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: [EMAIL PROTECTED]
To: gmx-users@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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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
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