Compilation error version 3.1

[Mauro Sgroi]

Dear all,

I am trying to compile the last version of environ using the NVIDIA HPC SDK toolkit.

I am using the following settings for configuration:

export BLAS_LIBS='-L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/math_libs/lib64 -lcublas -lcublasLt -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/compilers/lib -lblas -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/lib64 -lcudart'

export LAPACK_LIBS='-L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/math_libs/lib64 -lcusolver -lcurand -lcublas -lcublasLt -lcusparse -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/compilers/lib -llapack -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/lib64 -lcudart'

./configure --with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/12.5 --with-cuda-cc=75 --with-cuda-runtime=12.5 --with-qe=/archive/home/msgroi/apps/qe-7.3.1_gpu --enable-openmp --enable-parallel

After configuration, I receive the following messages:

The following libraries have been found:
  BLAS_LIBS=-L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/math_libs/lib64 -lcublas -lcublasLt -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/compilers/lib -lblas -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/lib64 -lcudart
  LAPACK_LIBS=-L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/math_libs/lib64 -lcusolver -lcurand -lcublas -lcublasLt -lcusparse -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/compilers/lib -llapack -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/cuda/lib64 -lcudart
  FFT_LIBS= -lfftw3_omp  -lfftw3

On the other end, make compile gives the following error in install/programs_comp.log:

make[2]: Entering directory '/archive/home/msgroi/apps/environ-3.1_gpu/programs'
/usr/bin/ld: cannot find /archive/home/msgroi/apps/environ-3.1_gpu//external/devxlib/src/libdevXlib.a: No such file or directory
pgacclnk: child process exit status 1: /usr/bin/ld
make[2]: *** [Makefile:44: driver] Error 2
make[2]: Leaving directory '/archive/home/msgroi/apps/environ-3.1_gpu/programs'

How can I solve this issue?

Thanks a lot and best regards,

Mauro Sgroi.

University of Torino.

Italia

[Eric Read]

Sadly, Environ currently does not quite support compilation for GPU just yet. There are plans to work on it but it is currently low priority. Please use the latest commit instead of 3.1 for Environ as it fixes a bug in the calculation of the forces for the Soft Sphere interface. You could instead try compiling Environ for CPU and Quantum Espresso for GPU if you like.