Lammps GPU installation on CentOS V 6.2

Hi,

I am trying to install lammps on CentOs V6.2

I have openmpi-1.5.3-3.el6.x86_64 package installed in /usr/lib64/openmpi and the binaries are in /usr/lib64/openmpi/bin.

I have unistalled user-cuda, kim and enabled kspace, class2, gpu. I have installed gpu libraries in the lammps/lib/gpu as instructed in the doc and everything went fine. Then I ran ./nvc_get_devices and got the details of my system. Everything went fine. However, When I modify the Makefile.openmpi (I modified the Makefile.openmpi supplied by default in lammps/src/MAKE to include my FFT libraries) given below, and hit ‘make openmpi’ from within src, installation errors out.

The error message is:

Hi,

I am trying to install lammps on CentOs V6.2

I have openmpi-1.5.3-3.el6.x86_64 package installed in /usr/lib64/openmpi
and the binaries are in /usr/lib64/openmpi/bin.

I have unistalled user-cuda, kim and enabled kspace, class2, gpu. I have
installed gpu libraries in the lammps/lib/gpu as instructed in the doc and
everything went fine. Then I ran ./nvc_get_devices and got the details of my
system. Everything went fine. However, When I modify the Makefile.openmpi
(I modified the Makefile.openmpi supplied by default in lammps/src/MAKE to
include my FFT libraries) given below, and hit ‘make openmpi’ from within
src, installation errors out.

The error message is:

-----------------------------------------------------------------------------------------------------

pstub -limf -lstdc++ -o ../lmp_openmpi

/usr/bin/ld: cannot find -lcolvars

collect2: ld returned 1 exit status

make[1]: *** [../lmp_openmpi] Error 1

make[1]: Leaving directory `/nfsgen/souvikp/lammps-6Jun12/src/Obj_openmpi'

make: *** [openmpi] Error 2

Could anyone please tell me what am I doing wrong?

you installed the USER-COLVARS package, but apparently
didn't compile the colvars library in lib/colvars.

please have another (closer) look at the LAMMPS installation
instructions and explanations for packages using
extra libraries in lib

axel.

p.s.: you will make your life easier wrt. GPU computing,
if you configure only one of the two GPU acceleration
packages at a time.