Hello,
I wanted to report that I think there's dependencies of the user-omp and
the gpu packages that are not reported in the instructions on how to
build these packages in the accelerate section of the documentation.
- I believe that the user-omp package depends on the molecule package
being installed - otherwise it cannot find angle_hybrid.h,
dihedral_hybrid.h, improper_hybrid.h, and the compilation of lammps
stops with lots of related errors.
- And for the gpu package, the kspace package need to be installed, I
think - it relies on pair_born_coul_long.h.
Maybe this can be mentioned in the documentation in the accelerate
section, it would have saved me lots of time trying to find the error (I
thought something was wrong with my mpi install at first, but it turns
out the problem was much simpler than that)!
Thanks,
Mierk
Both packages check for dependent files and won't install them if the prerequisites are not present. Please tell us the exact sequence of steps that fails. it should not happen. Axel.
What I do is (with the latest lammps version, in the src directory):
make no-all
make clean-all
make yes-gpu
make myubuntu
This results in the following error:
In file included from syle_pair.h:2, from pair_hybrid.cpp:19:
pair_born_coul_long_gpu.h:23:33: error: pair_born_coul_long.h: No such
file or directory
make[1]: *** [force.o] Error 1
make: *** [myubuntu] Error 2
Then, if I do
make yes-kspace
make myubuntu
it compiles without problems.
The same goes for user-omp:
make no-all
make clean-all
make yes-user-omp
make myubuntu
results in
fix_omp.cpp:36:26: error: angle_hybrid.h: No such file or directory
fix_omp.cpp:37:29: error: dihedral_hybrid.h: No such file or directory
fix_omp.cpp:38:29: error: improper_hybrid.h: No such file or directory
make[1]: *** [fix_omp.o] Error 1
make: *** [myubuntu] Error 2
Then
make yes-molecule
make myubuntu
compiles fine.
These are the compiler settings in Makefile.myubuntu (with -fopenmp when
compiling with user_omp)
CC = mpic++.mpich2
CCFLAGS = -O -fopenmp
DEPFLAGS = -M
LINK = mpic++.mpich2
LINKFLAGS = -O -fopenmp
LIB =
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
Cheers,
Mierk
thanks mierk for the concise info.
indeed these are cases that are not properly handled.
i will have to discuss with steve what would be the best way to
handle the USER-OMP case. the GPU case should be easier to deal with.
thanks again for reporting this,
axel.
this should be fixed in the next patch
Thanks,
Steve