Errors in Installation of Gromacs 2021 by Intel Compilers

GROMACS version: 2021 & 2021.X
GROMACS modification: No
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Error:

In file included from /scratch/midway3/yuxing/gromacs-2021/src/gromacs/applied_forces/awh/biasgrid.h(61),
from /scratch/midway3/yuxing/gromacs-2021/src/gromacs/applied_forces/awh/bias.h(62),
from /scratch/midway3/yuxing/gromacs-2021/src/gromacs/applied_forces/awh/bias.cpp(47):
/scratch/midway3/yuxing/gromacs-2021/src/gromacs/applied_forces/awh/dimparams.h(114): error: no instance of constructor “gmx::DimParams::DimParams” matches the argument list
argument types are: (double, gmx::DimParams::PullDimParams)
return DimParams(conversionFactor, pullDimParams);
^
/scratch/midway3/yuxing/gromacs-2021/src/gromacs/applied_forces/awh/dimparams.h(72): note: this candidate was rejected because mismatch in count of arguments
struct DimParams
^

Environment:

  • CentOS 8
  • intel/19.1.1
  • intelmpi/2019.up7
  • mkl/2020.up1
  • cuda/11.2

Compilation commands:

mkdir build
cd build

export CXXFLAGS="-std=c++17"

cmake …
-DCMAKE_C_COMPILER=mpiicc
-DCMAKE_CXX_COMPILER=mpiicpc
-DGMX_MPI=on
-DGMX_SIMD=AVX_512
-DGMX_GPU=CUDA -DCUDA_TOOLKIT_ROOT_DIR=CUDA_ROOT
-DCMAKE_PREFIX_PATH=/opt/soft/gromacs
-DCMAKE_INSTALL_PREFIX=/opt/soft/gromacs
-DGMX_FFT_LIBRARY=mkl
-DMKL_LIBRARIES="-LMKLROOT/lib/intel64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread"
-DMKL_INCLUDE_DIR="$MKLROOT/include"

make -j24
make -j24 install