(base) moser@ba21:~/gromacs-2022/build$ cmake .. \
> -DGMX_MPI=on \
> -DCMAKE_INSTALL_PREFIX=/home/moser/software/gromacs/  \
> -DCMAKE_C_COMPILER=/usr/bin/gcc  -DCMAKE_CXX_COMPILER=/usr/bin/g++  \
> -DBUILD_SHARED_LIBS=OFF  -DGMXAPI=OFF  -DGMX_INSTALL_NBLIB_API=OFF  \
> -DGMX_DOUBLE=ON   \
> -DGMX_FFT_LIBRARY=fftw3  \
> -DGMX_EXTERNAL_BLAS=ON -DGMX_EXTERNAL_LAPACK=ON \
> -DCMAKE_PREFIX_PATH="/home/moser/cp2k-9.1/tools/toolchain/install/openblas-0.3.19;/home/moser/cp2k- 9.1/tools/toolchain/install/fftw-3.3.10" \
> -DCP2K_DIR=/home/moser/cp2k-9.1/lib/local/psmp \
> -DGMX_CP2K=ON
-- The C compiler identification is GNU 9.3.0
-- The CXX compiler identification is GNU 9.3.0
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /usr/bin/gcc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /usr/bin/g++ - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Could NOT find Python3 (missing: Python3_EXECUTABLE Interpreter) (found suitable version "3.9.1", minimum required is "3.7")
    Reason given by package:
        Interpreter: Wrong major version for the interpreter "/home/moser/miniconda2/bin/python"

-- The Fortran compiler identification is GNU 9.3.0
-- Detecting Fortran compiler ABI info
-- Detecting Fortran compiler ABI info - done
-- Check for working Fortran compiler: /usr/bin/gfortran - skipped
-- Found OpenMP_C: -fopenmp (found version "4.5")
-- Found OpenMP_CXX: -fopenmp (found version "4.5")
-- Found OpenMP_Fortran: -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
-- MPI is not compatible with thread-MPI. Disabling thread-MPI.
-- Found MPI_CXX: /home/moser/cp2k-9.1/tools/toolchain/install/openmpi-4.1.1/lib/libmpi.so (found version "3.1")
-- Found MPI_Fortran: /home/moser/cp2k-9.1/tools/toolchain/install/openmpi-4.1.1/lib/libmpi_usempif08.so (found version "3.1")
-- Found MPI: TRUE (found version "3.1") found components: CXX Fortran
-- GROMACS library will use OpenMPI 4.1.1
-- Found libcp2k in /home/moser/cp2k-9.1/lib/local/psmp
-- Using default binary suffix: "_mpi_d"
-- Using default library suffix: "_mpi_d"
-- 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
-- Detecting best SIMD instructions for this CPU
-- Checking for GCC x86 inline asm
-- Checking for GCC x86 inline asm - supported
-- Detected build CPU features - aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
-- Detected best SIMD instructions for this CPU - AVX2_256
-- Performing Test C_mavx2_mfma_FLAG_ACCEPTED
-- Performing Test C_mavx2_mfma_FLAG_ACCEPTED - Success
-- Performing Test C_mavx2_mfma_COMPILE_WORKS
-- Performing Test C_mavx2_mfma_COMPILE_WORKS - Success
-- Performing Test CXX_mavx2_mfma_FLAG_ACCEPTED
-- Performing Test CXX_mavx2_mfma_FLAG_ACCEPTED - Success
-- Performing Test CXX_mavx2_mfma_COMPILE_WORKS
-- Performing Test CXX_mavx2_mfma_COMPILE_WORKS - Success
-- Enabling 256-bit AVX2 SIMD instructions using CXX flags:  -mavx2 -mfma
-- Detecting flags to enable runtime detection of AVX-512 units on newer CPUs
-- Performing Test C_xCORE_AVX512_qopt_zmm_usage_high_FLAG_ACCEPTED
-- Performing Test C_xCORE_AVX512_qopt_zmm_usage_high_FLAG_ACCEPTED - Failed
-- Performing Test C_xCORE_AVX512_FLAG_ACCEPTED
-- Performing Test C_xCORE_AVX512_FLAG_ACCEPTED - Failed
-- Performing Test C_mavx512f_mfma_mavx512vl_mavx512dq_mavx512bw_FLAG_ACCEPTED
-- Performing Test C_mavx512f_mfma_mavx512vl_mavx512dq_mavx512bw_FLAG_ACCEPTED - Success
-- Performing Test C_mavx512f_mfma_mavx512vl_mavx512dq_mavx512bw_COMPILE_WORKS
-- Performing Test C_mavx512f_mfma_mavx512vl_mavx512dq_mavx512bw_COMPILE_WORKS - Success
-- Performing Test CXX_xCORE_AVX512_qopt_zmm_usage_high_FLAG_ACCEPTED
-- Performing Test CXX_xCORE_AVX512_qopt_zmm_usage_high_FLAG_ACCEPTED - Failed
-- Performing Test CXX_xCORE_AVX512_FLAG_ACCEPTED
-- Performing Test CXX_xCORE_AVX512_FLAG_ACCEPTED - Failed
-- Performing Test CXX_mavx512f_mfma_mavx512vl_mavx512dq_mavx512bw_FLAG_ACCEPTED
-- Performing Test CXX_mavx512f_mfma_mavx512vl_mavx512dq_mavx512bw_FLAG_ACCEPTED - Success
-- Performing Test CXX_mavx512f_mfma_mavx512vl_mavx512dq_mavx512bw_COMPILE_WORKS
-- Performing Test CXX_mavx512f_mfma_mavx512vl_mavx512dq_mavx512bw_COMPILE_WORKS - Success
-- Detecting flags to enable runtime detection of AVX-512 units on newer CPUs -  -mavx512f -mfma -mavx512vl -mavx512dq -mavx512bw
-- Performing Test _Wno_unused_command_line_argument_FLAG_ACCEPTED
-- Performing Test _Wno_unused_command_line_argument_FLAG_ACCEPTED - Success
-- 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
-- Detected build CPU vendor - Intel
-- Detected build CPU brand - Intel(R) Xeon(R) CPU E5-2640 v3 @ 2.60GHz
-- Detected build CPU family - 6
-- Detected build CPU model - 63
-- Detected build CPU stepping - 2
-- 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
-- Checking for module 'fftw3'
--   Found fftw3, version 3.3.10
-- Looking for fftw_plan_many_dft in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a
-- Looking for fftw_plan_many_dft in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a - found
-- Looking for fftw_plan_many_dft_r2c in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a
-- Looking for fftw_plan_many_dft_r2c in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a - found
-- Looking for fftw_plan_many_dft_c2r in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a
-- Looking for fftw_plan_many_dft_c2r in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a - found
-- Looking for fftw_have_simd_sse in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a
-- Looking for fftw_have_simd_sse in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a - not found
-- Looking for fftw_have_sse in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a
-- Looking for fftw_have_sse in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a - not found
-- Looking for fftw_have_simd_sse2 in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a
-- Looking for fftw_have_simd_sse2 in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a - not found
-- Looking for fftw_have_sse2 in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a
-- Looking for fftw_have_sse2 in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a - not found
-- Looking for fftw_have_simd_avx in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a
-- Looking for fftw_have_simd_avx in /home/moser/cp2k-9.1/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a - found
CMake Warning at cmake/gmxManageFFTLibraries.cmake:188 (message):
  The FFTW library was compiled with neither --enable-sse nor --enable-sse2;
  those would have enabled SSE(2) SIMD instructions.  This will give
  suboptimal performance.  You should (re)compile the FFTW library with
  --enable-sse2 and --enable-avx (and --enable-avx2 or --enable-avx512 if
  supported).
Call Stack (most recent call first):
  CMakeLists.txt:729 (include)


-- Using external FFT library - FFTW3
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - not found
-- Looking for Fortran sgemm
-- Looking for Fortran sgemm - found
-- Looking for Fortran cheev
-- Looking for Fortran cheev - found
-- Could NOT find Sphinx: Found unsuitable version "", but required is at least "1.6.1" (found /usr/local/bin/sphinx-build, )
-- Found Python: /usr/bin/python3.9 (found version "3.9.1") found components: Interpreter
-- Performing Test HAVE_NO_DEPRECATED_COPY
-- Performing Test HAVE_NO_DEPRECATED_COPY - Success
-- Performing Test HAS_WARNING_EVERYTHING
-- Performing Test HAS_WARNING_EVERYTHING - Failed
-- 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
-- Looking for inttypes.h
-- Looking for inttypes.h - found
-- Configuring done
-- Generating done
-- Build files have been written to: /home/moser/gromacs-2022/build