I use a previously built module of NVHPC; easybuild version NVHPC-25.3-CUDA-12.8.0.eb.
I use a slightly modified version of makefile.include.nvhpc_ompi_mkl_omp; the changes are WRT NVROOT setting, where I set that in the module load of NVHPC. I got that idea from another post having troubles building for GPU.
NVROOT=/opt/software/NVHPC/25.3-CUDA-12.8.0/Linux_x86_64/25.3
Every thing builds fine, except that when I run vasp_std --version, I get the following error message:
Code: Select all
[easybuild@ebicelake vasp.6.4.2]$ bin/vasp_std --version
[ebicelake:486169] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required executable either could not be found or was not executable by this user in file ../../../../../orte/mca/ess/singleton/ess_singleton_module.c at line 572
[ebicelake:486169] [[INVALID],INVALID] ORTE_ERROR_LOG: A system-required executable either could not be found or was not executable by this user in file ../../../../../orte/mca/ess/singleton/ess_singleton_module.c at line 172
--------------------------------------------------------------------------
Sorry! You were supposed to get help about:
orte_init:startup:internal-failure
But I couldn't open the help file:
/proj/nv/libraries/Linux_x86_64/25.3/openmpi4-12/270869-rel-3/comm_libs/12.6/openmpi4/openmpi-4.1.5/share/openmpi/help-orte-runtime: No such file or directory. Sorry!
--------------------------------------------------------------------------
--------------------------------------------------------------------------
Sorry! You were supposed to get help about:
mpi_init:startup:internal-failure
But I couldn't open the help file:
/proj/nv/libraries/Linux_x86_64/25.3/openmpi4-12/270869-rel-3/comm_libs/12.6/openmpi4/openmpi-4.1.5/share/openmpi/help-mpi-runtime.txt: No such file or directory. Sorry!
--------------------------------------------------------------------------/proj is not of my doing.
A "strings bin/vasp_std | grep \/proj" command yields:
$ORIGIN:$ORIGIN/../../lib:$ORIGIN/../../../../../compilers/lib:$ORIGIN/../../../../../../compilers/lib:/opt/software/NVHPC/25.3-CUDA-12.8.0/Linux_x86_64/25.3/comm_libs/12.8/openmpi4/openmpi-4.1.5/lib:/proj/nv/libraries/Linux_x86_64/25.3/openmpi4-12/270869-rel-3/comm_libs/12.6/openmpi4/openmpi-4.1.5/lib:/opt/intel/oneapi/mkl/2022.2.0/lib/intel64:/opt/software/NVHPC/25.3-CUDA-12.8.0/Linux_x86_64/25.3/compilers/lib:/opt/software/GCCcore/14.2.0/lib64
There is no help-orte-runtime file in the NVHPC directory tree. But the other file is found here.
The correct path to help-mpi-runtime.txt is: /opt/software/NVHPC/25.3-CUDA-12.8.0/Linux_x86_64/25.3/comm_libs/12.8/openmpi4/openmpi-4.1.5/share/openmpi/help-mpi-runtime.txt
What are the missing executables and how do I configure the build to correctly capture them?
