Errors in Installation of Gromacs 2021 by Intel Compilers

User discussions
1

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

3

Any news on this?

4

Hello,

sorry that there hasn’t been feedback on this yet. This must been an issue with the Intel Compiler not being able to generate the correct code here.

Have you tried using a different compiler for this (gcc, clang, open source intel compilers)?

Cheers

Paul