[gmx-users] GMX compilation with "--enable-threads"

yren at home.ipe.ac.cn yren at home.ipe.ac.cn
Mon Feb 11 04:44:06 CET 2008

Hello, everyone!
I try to install gromacs 3.3.1 with threads enabled. But it fails and
gives the following info:

/opt/mpich/bin/mpicc -O3 -fomit-frame-pointer -finline-functions -Wall
-Wno-unused -funroll-all-loops -o grompp topio.o toppush.o topcat.o
convparm.o tomorse.o sorting.o splitter.o vsite_parm.o readir.o add_par.o
topexcl.o toputil.o topdirs.o grompp.o  -L/opt/fftw3/lib
../mdlib/.libs/libmd_mpi.a ../gmxlib/.libs/libgmx_mpi.a -lnsl
/opt/fftw3/lib/libfftw3f.a -lm
../gmxlib/.libs/libgmx_mpi.a(nb_kernel222_c.o)(.text+0x15d): In function
: undefined reference to `gmx_thread_mutex_lock'
../gmxlib/.libs/libgmx_mpi.a(nb_kernel222_c.o)(.text+0x1b0): In function
: undefined reference to `gmx_thread_mutex_unlock'

My configuration is:
export MPICC=/opt/mpich2/bin/mpicc
./configure --prefix=/opt/gmx --enable-float --without-x --enable-threads
--with-fft=fftw3 --enable-mpi CPPFLAGS=-I/opt/fftw3/include

When  "--enable-threads"  is omited,the compilation seems to be fine but
"mdrun" can not run in parallel.
Other softwares related: Linux 2.6.9, MPICH 1.2.7, FFTW 3.1.2.

Any suggestion would be appreciated. Thank you in advance.

Sincerely yours,

Ying Ren
State Key Laboratory of Multi-Phase Complex System
Institute of Process Engineering (IPE)
Chinese Academy of Sciences (CAS)
P.O.Box 353, Beijing 100080, P.R. China

Tel: +86-10-8262 3713 ext.804
Fax: +86-10-6255 8065
Email: yren at home.ipe.ac.cn
WWW: http://ipe.ac.cn/csms

More information about the gromacs.org_gmx-users mailing list