[gmx-users] Installing gromacs 5.0.2 single precision with CUDA and MPI ??

[Soren Wacker]

Hi,

another question: 
Is it possible to install gromacs  5.0.2 with CUDA and MPI? 

Since, when I try to generate mdrun_mpi everything seems to work fine until 
>make install

then I get some cryptic error messages.

Some details first:
------
Intel(R) Xeon(R) CPU           X5550  @ 2.67GHz
# Set up environment to work with the Intel 12.1.4 compilers

openmpi/1.6.5
intel/2011-sp1.10.319 (intel 12.1.4 or 12.1.0 compiler)
cuda/6.0            (also tried cuda 5.5)

>mpicc -v
icc version 12.1.4 (gcc version 4.4.7 compatibility)

input commands: 
CC=mpicc \
CXX=mpiCC \      (also tried mpicxx)
cmake ${SOURCE_DIR} \
 -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \
 -DFFTWF_INCLUDE_DIR=$FFTWSINGLE/include \
 -DFFTWF_LIBRARY=$FFTWSINGLE/lib/libfftw3f.a \
 -DCMAKE_PREFIX_PATH="/global/software/boost/gcc" \
 -DCMAKE_PREFIX_PATH="$FFTWSINGLE" \
 -DGMX_BUILD_MDRUN_ONLY=ON \
 -DGMX_MPI=on \
 -DGMX_SIMD="SSE4.1"
--------




Here the output:

-- Configuring done
-- Generating done
-- Build files have been written to: /home/@USER/Install_Software/gromacs/builds/gromacs_50rc1_intel1214_sharedfftw3_openmp_sse41_mpi_single
Scanning dependencies of target git-version-info
Scanning dependencies of target mdrun_objlib
[  0%] Generating git version information
[  1%] [  1%] [  1%] Building CXX object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/md.cpp.o
Building C object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/membed.c.o
Building CXX object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/repl_ex.cpp.o
warning #13000: could not open message catalog file:  diagsc.cat
warning #13000: could not open message catalog file:  diagsc.cat
warning #13000: could not open message catalog file:  diagsc.cat
[  1%] Built target git-version-info
[  1%] Building CXX object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/runner.cpp.o
warning #13000: could not open message catalog file:  diagsc.cat
[  1%] Building CXX object src/programs/CMakeFiles/mdrun_objlib.dir/mdrun/mdrun.cpp.o
[  1%] [  1%] Building NVCC (Device) object src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o
Generating baseversion-gen.c
[  1%] warning #13000: could not open message catalog file:  diagsc.cat
Building NVCC (Device) object src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_copyrite_gpu.cu.o
icc: command line warning #10006: ignoring unknown option '-dumpspecs'
icc: command line error: no files specified; for help type "icc -help"
CMake Error at libgromacs_generated_cudautils.cu.o.cmake:206 (message):
  Error generating
  /home/@USER/Install_Software/gromacs/builds/gromacs_50rc1_intel1214_sharedfftw3_openmp_sse41_mpi_single/src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o


make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o] Error 1
make[2]: *** Waiting for unfinished jobs....
icc: command line warning #10006: ignoring unknown option '-dumpspecs'
icc: command line error: no files specified; for help type "icc -help"
CMake Error at libgromacs_generated_copyrite_gpu.cu.o.cmake:206 (message):
  Error generating
  /home/@USER/Install_Software/gromacs/builds/gromacs_50rc1_intel1214_sharedfftw3_openmp_sse41_mpi_single/src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_copyrite_gpu.cu.o


make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_copyrite_gpu.cu.o] Error 1
make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
make[1]: *** Waiting for unfinished jobs....
[  1%] Built target mdrun_objlib
make: *** [all] Error 2
[  0%] Generating git version information
[  0%] Built target git-version-info
[  0%] Building NVCC (Device) object src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o
icc: command line warning #10006: ignoring unknown option '-dumpspecs'
icc: command line error: no files specified; for help type "icc -help"
CMake Error at libgromacs_generated_cudautils.cu.o.cmake:206 (message):
  Error generating
  /home/@USER/Install_Software/gromacs/builds/gromacs_50rc1_intel1214_sharedfftw3_openmp_sse41_mpi_single/src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o


make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/gmxlib/cuda_tools/./libgromacs_generated_cudautils.cu.o] Error 1
make[1]: *** [src/gromacs/CMakeFiles/libgromacs.dir/all] Error 2
make: *** [all] Error 2
Finished installing MPI single-precision version of mdrun at Wed Nov 19 15:34:18 MST 2014