Compiling Environ with QE 7.0 with GPU enabled

[Nathan Keilbart]

Hello everyone,

I have been attempting to compile Environ v2.0.3 with QE v7.0 with the GPU enabled. My QE installation finishes correctly and I move on to installing Environ. The Environ configure appears to finish correctly but has some warnings in the Environ_comp.log.

Compiling FFTs...

NVFORTRAN-W-0006-Input file empty (fft_scalar.ARM_LIB_tmp.f90)
NVFORTRAN/power Linux 22.2-0: compilation completed with warnings
NVFORTRAN-W-0006-Input file empty (fft_scalar.ESSL_tmp.f90)
NVFORTRAN/power Linux 22.2-0: compilation completed with warnings
NVFORTRAN-W-0006-Input file empty (fft_scalar.DFTI_tmp.f90)
NVFORTRAN/power Linux 22.2-0: compilation completed with warnings
NVFORTRAN-W-0006-Input file empty (fft_scalar.FFTW_tmp.f90)
NVFORTRAN/power Linux 22.2-0: compilation completed with warnings
NVFORTRAN-W-0006-Input file empty (fft_scalar.SX6_tmp.f90)
NVFORTRAN/power Linux 22.2-0: compilation completed with warnings
NVFORTRAN-W-0006-Input file empty (fft_scalar.cuFFT_tmp.f90)
NVFORTRAN/power Linux 22.2-0: compilation completed with warnings
NVFORTRAN-W-0006-Input file empty (fft_scatter_gpu_tmp.f90)
NVFORTRAN/power Linux 22.2-0: compilation completed with warnings
NVFORTRAN-W-0006-Input file empty (fft_parallel_gpu_tmp.f90)
NVFORTRAN/power Linux 22.2-0: compilation completed with warnings

and the QE comp log shows

Pre-compiling QE...

Re-compiling QE with Environ 2.0...

NVFORTRAN-F-0004-Unable to open MODULE file env_types_fft.mod (plugin_print_energies.f90: 24)
NVFORTRAN/power Linux 22.2-0: compilation aborted
make[4]: *** [../../make.inc:16: plugin_print_energies.o] Error 2
make[3]: *** [Makefile:12: pw-lib] Error 1
make[2]: *** [Makefile:167: pwlibs] Error 1

For more details, I am installing on an IBM Power 9 machine with Nvidia Volta V100 GPUs using the nvhpc v22.2 compiler.

My primary question to start is if Environ has been tested using the GPU enabled mode or if it is not yet compatible? If that's the case, I will work on a CPU build instead. If it has been tested and works, are there any additional steps that need to be done to install correctly?

Thank you for your help.

Nathan Keilbart, PhD

Postdoctoral Research Scientist, Quantum Simulations Group

Lawrence Livermore National Laboratory

[Edan Bainglass]

Nathan,

Thanks for reaching out. Environ does not yet support GPU, or at least it has not been tested for GPU support. This has likely been implicitly fixed by recent changes, but has yet to be fully tested. It is likely that the upcoming major release would support GPU, as the GPU-dependent components are those now modeled on (read borrowed from) QE 7.0, which supports GPU.

Thanks,

Edan

Environ Maintainer