Dear all,
I have installed cuda driver 7.0 in centos6.6 version has default gcc 4.4.7. After the successful installation of cuda, i tried to install gmx 5.0.5 and found that gmx 5.0.5 version needs over gcc 4.6. Therefore, i updated gcc 4.4 to 4.7 through devtoolset. When i try to install the gmx through following commands i gets following errors. Kindly give a suggestion to rectify this problem. Thanks. Cuda installed path whereis cuda cuda: /usr/local/cuda gmx installation [raju@ddteam build]$ gcc --version gcc (GCC) 4.7.2 20121015 (Red Hat 4.7.2-5) Copyright (C) 2012 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. [raju@ddteam build]$ cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_OPENMPI=ON -DGMX_GPU=ON -- The C compiler identification is GNU 4.7.2 -- The CXX compiler identification is GNU 4.7.2 -- Check for working C compiler: /opt/centos/devtoolset-1.1/root/usr/bin/cc -- Check for working C compiler: /opt/centos/devtoolset-1.1/root/usr/bin/cc -- works -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working CXX compiler: /opt/centos/devtoolset-1.1/root/usr/bin/c++ -- Check for working CXX compiler: /opt/centos/devtoolset-1.1/root/usr/bin/c++ -- works -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Looking for NVIDIA GPUs present in the system -- Number of NVIDIA GPUs detected: 1 -- Found CUDA: /usr/local/cuda (found suitable version "7.0", minimum required is "4.0") -- Checking for GCC x86 inline asm -- Checking for GCC x86 inline asm - supported -- Detecting best SIMD instructions for this CPU -- Detected best SIMD instructions for this CPU - AVX2_256 -- Try OpenMP C flag = [-fopenmp] -- Performing Test OpenMP_FLAG_DETECTED -- Performing Test OpenMP_FLAG_DETECTED - Success -- Try OpenMP CXX flag = [-fopenmp] -- Performing Test OpenMP_FLAG_DETECTED -- Performing Test OpenMP_FLAG_DETECTED - Success -- Found OpenMP: -fopenmp -- Performing Test CFLAGS_WARN -- Performing Test CFLAGS_WARN - Success -- Performing Test CFLAGS_WARN_EXTRA -- Performing Test CFLAGS_WARN_EXTRA - Success -- Performing Test CFLAGS_WARN_REL -- Performing Test CFLAGS_WARN_REL - Success -- Performing Test CFLAGS_WARN_UNINIT -- Performing Test CFLAGS_WARN_UNINIT - Success -- Performing Test CFLAGS_EXCESS_PREC -- Performing Test CFLAGS_EXCESS_PREC - Success -- Performing Test CFLAGS_COPT -- Performing Test CFLAGS_COPT - Success -- Performing Test CFLAGS_NOINLINE -- Performing Test CFLAGS_NOINLINE - Success -- Performing Test CXXFLAGS_WARN -- Performing Test CXXFLAGS_WARN - Success -- Performing Test CXXFLAGS_WARN_EXTRA -- Performing Test CXXFLAGS_WARN_EXTRA - Success -- Performing Test CXXFLAGS_WARN_REL -- Performing Test CXXFLAGS_WARN_REL - Success -- Performing Test CXXFLAGS_EXCESS_PREC -- Performing Test CXXFLAGS_EXCESS_PREC - Success -- Performing Test CXXFLAGS_COPT -- Performing Test CXXFLAGS_COPT - Success -- Performing Test CXXFLAGS_NOINLINE -- Performing Test CXXFLAGS_NOINLINE - Success -- Looking for include file unistd.h -- Looking for include file unistd.h - found -- Looking for include file pwd.h -- Looking for include file pwd.h - found -- Looking for include file dirent.h -- Looking for include file dirent.h - found -- Looking for include file time.h -- Looking for include file time.h - found -- Looking for include file sys/time.h -- Looking for include file sys/time.h - found -- Looking for include file io.h -- Looking for include file io.h - not found -- Looking for include file sched.h -- Looking for include file sched.h - found -- Looking for include file regex.h -- Looking for include file regex.h - found -- Looking for posix_memalign -- Looking for posix_memalign - found -- Looking for memalign -- Looking for memalign - found -- Looking for _aligned_malloc -- Looking for _aligned_malloc - not found -- Looking for gettimeofday -- Looking for gettimeofday - found -- Looking for fsync -- Looking for fsync - found -- Looking for _fileno -- Looking for _fileno - not found -- Looking for fileno -- Looking for fileno - found -- Looking for _commit -- Looking for _commit - not found -- Looking for sigaction -- Looking for sigaction - found -- Looking for sysconf -- Looking for sysconf - found -- Looking for rsqrt -- Looking for rsqrt - not found -- Looking for rsqrtf -- Looking for rsqrtf - not found -- Looking for sqrtf -- Looking for sqrtf - not found -- Looking for sqrt in m -- Looking for sqrt in m - found -- Looking for clock_gettime in rt -- Looking for clock_gettime in rt - found -- Checking for sched.h GNU affinity API -- Performing Test sched_affinity_compile -- Performing Test sched_affinity_compile - Success -- Check if the system is big endian -- Searching 16 bit integer -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of unsigned short -- Check size of unsigned short - done -- Using unsigned short -- Check if the system is big endian - little endian -- Looking for zlibVersion in /usr/lib64/libz.so -- Looking for zlibVersion in /usr/lib64/libz.so - found -- Found LibXml2: /usr/lib64/libxml2.so (found version "2.7.6") -- Looking for xmlTextWriterEndAttribute in /usr/lib64/libxml2.so -- Looking for xmlTextWriterEndAttribute in /usr/lib64/libxml2.so - found -- Looking for include file libxml/parser.h -- Looking for include file libxml/parser.h - found -- Looking for include file pthread.h -- Looking for include file pthread.h - found -- Looking for pthread_create -- Looking for pthread_create - not found -- Looking for pthread_create in pthreads -- Looking for pthread_create in pthreads - not found -- Looking for pthread_create in pthread -- Looking for pthread_create in pthread - found -- Found Threads: TRUE -- Looking for include file pthread.h -- Looking for include file pthread.h - found -- Atomic operations found -- Performing Test PTHREAD_SETAFFINITY -- Performing Test PTHREAD_SETAFFINITY - Success -- Performing Test CXXFLAG_FPIC -- Performing Test CXXFLAG_FPIC - Success -- Could NOT find Boost Boost >= 1.44 not found. Using minimal internal version. This may cause trouble if you plan on compiling/linking other software that uses Boost against Gromacs. -- Setting build user/date/host/cpu information -- Setting build user & time - OK -- Checking floating point format -- Checking floating point format - IEEE754 (LE byte, LE word) -- Checking for 64-bit off_t -- Checking for 64-bit off_t - present -- Checking for fseeko/ftello -- Checking for fseeko/ftello - present -- Checking for SIGUSR1 -- Checking for SIGUSR1 - found -- Checking for pipe support -- Checking for isfinite -- Performing Test isfinite_compile_ok -- Performing Test isfinite_compile_ok - Success -- Checking for isfinite - yes -- Checking for _isfinite -- Performing Test _isfinite_compile_ok -- Performing Test _isfinite_compile_ok - Failed -- Checking for _isfinite - no -- Checking for _finite -- Performing Test _finite_compile_ok -- Performing Test _finite_compile_ok - Failed -- Checking for _finite - no -- Performing Test CXXFLAG_STD_CXX0X -- Performing Test CXXFLAG_STD_CXX0X - Success -- Performing Test GMX_CXX11_SUPPORTED -- Performing Test GMX_CXX11_SUPPORTED - Success -- Looking for C++ include regex -- Looking for C++ include regex - not found -- Checking for system XDR support -- Checking for system XDR support - present -- Try C compiler AVX2 flag = [-march=core-avx2] -- Performing Test C_FLAG_march_core_avx2 -- Performing Test C_FLAG_march_core_avx2 - Success -- Performing Test C_SIMD_COMPILES_FLAG_march_core_avx2 -- Performing Test C_SIMD_COMPILES_FLAG_march_core_avx2 - Failed -- Try C compiler AVX2 flag = [-mavx2] -- Performing Test C_FLAG_mavx2 -- Performing Test C_FLAG_mavx2 - Success -- Performing Test C_SIMD_COMPILES_FLAG_mavx2 -- Performing Test C_SIMD_COMPILES_FLAG_mavx2 - Failed -- Try C compiler AVX2 flag = [/arch:AVX] -- Performing Test C_FLAG_arch_AVX -- Performing Test C_FLAG_arch_AVX - Failed -- Try C compiler AVX2 flag = [-hgnu] -- Performing Test C_FLAG_hgnu -- Performing Test C_FLAG_hgnu - Failed -- Try C compiler AVX2 flag = [] -- Performing Test C_FLAG_ -- Performing Test C_FLAG_ - Success -- Performing Test C_SIMD_COMPILES_FLAG_ -- Performing Test C_SIMD_COMPILES_FLAG_ - Failed -- Try C++ compiler AVX2 flag = [-march=core-avx2] -- Performing Test CXX_FLAG_march_core_avx2 -- Performing Test CXX_FLAG_march_core_avx2 - Success -- Performing Test CXX_SIMD_COMPILES_FLAG_march_core_avx2 -- Performing Test CXX_SIMD_COMPILES_FLAG_march_core_avx2 - Failed -- Try C++ compiler AVX2 flag = [-mavx2] -- Performing Test CXX_FLAG_mavx2 -- Performing Test CXX_FLAG_mavx2 - Success -- Performing Test CXX_SIMD_COMPILES_FLAG_mavx2 -- Performing Test CXX_SIMD_COMPILES_FLAG_mavx2 - Failed -- Try C++ compiler AVX2 flag = [/arch:AVX] -- Performing Test CXX_FLAG_arch_AVX -- Performing Test CXX_FLAG_arch_AVX - Failed -- Try C++ compiler AVX2 flag = [-hgnu] -- Performing Test CXX_FLAG_hgnu -- Performing Test CXX_FLAG_hgnu - Failed -- Try C++ compiler AVX2 flag = [] -- Performing Test CXX_FLAG_ -- Performing Test CXX_FLAG_ - Success -- Performing Test CXX_SIMD_COMPILES_FLAG_ -- Performing Test CXX_SIMD_COMPILES_FLAG_ - Failed CMake Error at cmake/gmxTestSimd.cmake:244 (message): Cannot find AVX2 compiler flag. Use a newer compiler, or choose AVX SIMD (slower). Call Stack (most recent call first): CMakeLists.txt:720 (gmx_test_simd) -- Configuring incomplete, errors occurred! See also "/home/raju/software/gromacs-5.0.5/build/CMakeFiles/CMakeOutput.log". See also "/home/raju/software/gromacs-5.0.5/build/CMakeFiles/CMakeError.log". [raju@ddteam build]$ -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.