Christian – I’m building the CUDA package with the commands
cd lib/cuda
make clean
make CUDA_INSTALL_PATH=$CUDA_HOME cufft=1 precision=1 arch=20 # Redirect to current CUDA.
cd ../..
and LAMMPS using the commands
cd src
make clean-all
make yes-manybody # These were supposed to have been defaults.
make yes-molecule
make yes-kspace
make yes-replica # Need this one for kspace partitioning.
make yes-asphere # Need this one for Gay-Berne test.
# These packages have to be included *LAST*:
make yes-gpu # Add the GPU capability.
make yes-user-cuda # Add more GPU capability.
make package-status # List states of all packages.
rm -f Obj_xk6/Makefile # Residual Makefile is not writable,
# has to be deleted specially.
make xk6 # This one is adapted from Mike Brown.
but I’m getting this error:
make[1]: Entering directory/lustre/widow2/scratch/cponder/CUDA/LAMMPS/src/Obj_xk6’CC -DLAMMPS_SMALLSMALL -O2 -march=amdfam10 -ftree-vectorize -DLAMMPS_GZIP -I…/…/lib/cuda -DLMP_USER_CUDA -DMPICH_SKIP_MPICXX -DFFT_FFTW3 -I/opt/fftw/3.3.0.0/interlagos/include -I/opt/nvidia/cuda/4.0.17a//include -DUNIX -DFFT_CUFFT -DCUDA_PRECISION=1 -DCUDA_ARCH=20 -c pppm_cuda.cpppppm_cuda.cpp: In constructor ‘LAMMPS_NS::PPPMCuda::PPPMCuda(LAMMPS_NS::LAMMPS*, int, char**)’:pppm_cuda.cpp:110:3: error: ‘precision’ was not declared in this scopepppm_cuda.cpp: In member function ‘void LAMMPS_NS::PPPMCuda::set_grid()’:pppm_cuda.cpp:1309:25: error: ‘precision’ was not declared in this scopepppm_cuda.cpp:1326:18: error: ‘precision’ was not declared in this scopepppm_cuda.cpp:1333:18: error: ‘precision’ was not declared in this scopepppm_cuda.cpp:1340:18: error: ‘precision’ was not declared in this scopemake[1]: *** [pppm_cuda.o] Error 1make[1]: Leaving directory/lustre/widow2/scratch/cponder/CUDA/LAMMPS/src/Obj_xk6'
make: *** [xk6] Error 2
[email protected]...:~/CUDA/LAMMPS/src$ exit
I see the variable being used in the code``
110 precision = atof(arg[0]);
111 if(narg>1)
112 precisionmodify=arg[1][0];
113 else precisionmodify='=';
1325 err = rms(h_x,xprd,natoms,q2,acons);
**1326 while (err > precision) {**
1327 err = rms(h_x,xprd,natoms,q2,acons);
1328 nx_pppm++;
1329 h_x = xprd/nx_pppm;
1330 }
I only see this declared as a field in fix_qeq_comb.h.
This is with the latest code in the repository (revision 7867), building on the ORNL/Jaguar (Cray) system.
Do you still have changes to check in?
– Carl