2021-beta3-UNCHECKED

GROMACS version:2021-beta3-UNCHECKED
GROMACS modification: No
Hi,
After I downloads the file “gromacs-2021-beta3.tar.gz”, I use the follwing commands to install gromacs:
tar xfz gromacs-2021-beta3.tar.gz
cd gromacs-2021-beta3
mkdir build
cd build
cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
make
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC
Then I use “gmx --version” to check the version and found that there was unchecked behind the version. Will this affect the use?
best regards

This means that GROMACS could not compute a checksum for your source distribution. I think the only reason can be that you do not have python (or python is not in your path), as GROMACS uses python for computing the checksum. This is not a problem, but I understand this raises questions.

There should have been a message during CMake that validating the
tarball did not work. Can you give us the command line output from CMake?

Cheers

Paul

syk@syk-VirtualBox:~/Downloads/gromacs-2021-beta3/build$ cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
– The C compiler identification is GNU 9.3.0
– The CXX compiler identification is GNU 9.3.0
– Check for working C compiler: /usr/bin/cc
– Check for working C compiler: /usr/bin/cc – works
– Detecting C compiler ABI info
– Detecting C compiler ABI info - done
– Detecting C compile features
– Detecting C compile features - done
– Check for working CXX compiler: /usr/bin/c++
– Check for working CXX compiler: /usr/bin/c++ – works
– Detecting CXX compiler ABI info
– Detecting CXX compiler ABI info - done
– Detecting CXX compile features
– Detecting CXX compile features - done
– Found Python3: /usr/bin/python3.8 (found suitable version “3.8.5”, minimum required is “3.6”) found components: Interpreter
– Found OpenMP_C: -fopenmp (found version “4.5”)
– Found OpenMP_CXX: -fopenmp (found version “4.5”)
– Found OpenMP: TRUE (found version “4.5”)
– Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS
– Performing Test CFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - 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_NO_MISSING_FIELD_INITIALIZERS
– Performing Test CXXFLAGS_WARN_NO_MISSING_FIELD_INITIALIZERS - 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 xmmintrin.h
– Looking for include file xmmintrin.h - found
– Looking for gettimeofday
– Looking for gettimeofday - found
– Looking for sysconf
– Looking for sysconf - found
– Looking for nice
– Looking for nice - 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
– Performing Test HAVE_BUILTIN_CLZ
– Performing Test HAVE_BUILTIN_CLZ - Success
– Performing Test HAVE_BUILTIN_CLZLL
– Performing Test HAVE_BUILTIN_CLZLL - Success
– Looking for clock_gettime in rt
– Looking for clock_gettime in rt - found
– Looking for feenableexcept in m
– Looking for feenableexcept in m - found
– Looking for fedisableexcept in m
– Looking for fedisableexcept in m - found
– Checking for sched.h GNU affinity API
– Performing Test sched_affinity_compile
– Performing Test sched_affinity_compile - Success
– Looking for include file mm_malloc.h
– Looking for include file mm_malloc.h - found
– Looking for include file malloc.h
– Looking for include file malloc.h - found
– Checking for _mm_malloc()
– Checking for _mm_malloc() - supported
– Looking for posix_memalign
– Looking for posix_memalign - found
– Looking for memalign
– Looking for memalign - not found
– 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
– Using default binary suffix: “”
– Using default library suffix: “”
– Looking for pthread.h
– Looking for pthread.h - found
– Performing Test CMAKE_HAVE_LIBC_PTHREAD
– Performing Test CMAKE_HAVE_LIBC_PTHREAD - Failed
– 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 C++ include pthread.h
– Looking for C++ include pthread.h - found
– Performing Test TEST_ATOMICS
– Performing Test TEST_ATOMICS - Success
– Atomic operations found
– Performing Test PTHREAD_SETAFFINITY
– Performing Test PTHREAD_SETAFFINITY - Success
– Checking for GCC x86 inline asm
– Checking for GCC x86 inline asm - supported
– Detected build CPU vendor - Intel
– Detected build CPU brand - Intel® Core™ i7-7700K CPU @ 4.20GHz
– Detected build CPU family - 6
– Detected build CPU model - 158
– Detected build CPU stepping - 9
– Detected build CPU features - apic clfsh cmov cx8 intel lahf mmx msr nonstop_tsc pcid pse rdtscp sse2 sse3 sse4.1 sse4.2 ssse3
– 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 system XDR support
– Checking for system XDR support - present
– Detecting best SIMD instructions for this CPU
– Detected best SIMD instructions for this CPU - SSE4.1
– Performing Test C_msse4_1_FLAG_ACCEPTED
– Performing Test C_msse4_1_FLAG_ACCEPTED - Success
– Performing Test C_msse4_1_COMPILE_WORKS
– Performing Test C_msse4_1_COMPILE_WORKS - Success
– Performing Test CXX_msse4_1_FLAG_ACCEPTED
– Performing Test CXX_msse4_1_FLAG_ACCEPTED - Success
– Performing Test CXX_msse4_1_COMPILE_WORKS
– Performing Test CXX_msse4_1_COMPILE_WORKS - Success
– Enabling SSE4.1 SIMD instructions using CXX flags: -msse4.1
– Performing Test _callconv___vectorcall
– Performing Test _callconv___vectorcall - Failed
– Performing Test callconv___regcall
– Performing Test callconv___regcall - Failed
– Performing Test callconv
– Performing Test callconv - Success
– The GROMACS-managed build of FFTW 3 will configure with the following optimizations: --enable-sse2
– Using external FFT library - FFTW3 build managed by GROMACS
– Looking for sgemm

– Looking for sgemm
- not found
– Could NOT find BLAS (missing: BLAS_LIBRARIES)
– Using GROMACS built-in BLAS.
– LAPACK requires BLAS
– A library with LAPACK API not found. Please specify library location.
– Using GROMACS built-in LAPACK.
– Could not convert sample image, ImageMagick convert can not be used. A possible way to fix it can be found here: https://alexvanderbist.com/2018/fixing-imagick-error-unauthorized
– Could NOT find Sphinx (missing: SPHINX_EXECUTABLE pygments) (Required is at least version “1.6.1”)
– Check if compiler accepts -pthread
– Check if compiler accepts -pthread - yes
– Performing Test HAVE_NO_DEPRECATED_COPY
– Performing Test HAVE_NO_DEPRECATED_COPY - Success
– Performing Test HAS_NO_STRINGOP_TRUNCATION
– Performing Test HAS_NO_STRINGOP_TRUNCATION - Success
– Performing Test HAS_NO_REDUNDANT_MOVE
– Performing Test HAS_NO_REDUNDANT_MOVE - Success
– Performing Test HAS_NO_UNUSED
– Performing Test HAS_NO_UNUSED - Success
– Performing Test HAS_NO_UNUSED_PARAMETER
– Performing Test HAS_NO_UNUSED_PARAMETER - Success
– Performing Test HAS_NO_MISSING_DECLARATIONS
– Performing Test HAS_NO_MISSING_DECLARATIONS - Success
– Performing Test HAS_NO_NULL_CONVERSIONS
– Performing Test HAS_NO_NULL_CONVERSIONS - Success
– Performing Test HAS_NO_CLASS_MEMACCESS
– Performing Test HAS_NO_CLASS_MEMACCESS - Success
– Check if the system is big endian
– Searching 16 bit integer
– Using unsigned short
– Check if the system is big endian - little endian
– Looking for inttypes.h
– Looking for inttypes.h - found
Downloading: http://ftp.gromacs.org/regressiontests/regressiontests-2021-beta3.tar.gz
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– Configuring done
– Generating done
– Build files have been written to: /home/syk/Downloads/gromacs-2021-beta3/build
Best regards!