When I use Nvidia Quantum Espresso SIF iamge, it can not find ph.x. What should I do?

As below:

INFO: Using cached SIF image

INFO: MPS server daemon started

INFO: Running QE with:

2 GPUs

4 MPI processes total

2 MPI processes per GPU

2 Pools

2 KPoints

  • mpirun -n 4 ph.x -input [phonon.in] -npool 2

  • tee phonon.txt

mpirun was unable to find the specified executable file, and therefore

did not launch the job. This error was first reported for process

rank 0; it may have occurred for other processes as well.

NOTE: A common cause for this error is misspelling a mpirun command

line parameter option (remember that mpirun interprets the first

unrecognized command line token as the executable).

Executable: ph.x

My input command:

singularity run --nv -B${PWD}:/host_pwd --pwd /host_pwd docker://nvcr.io/hpc/quantum_espresso:qe-7.1 ./run_qe_ph.sh



set -euf -o pipefail

readonly gpu_count=${QE_GPU_COUNT:-$(nvidia-smi --list-gpus | wc -l)}

readonly procs_per_gpu=${QE_PROCS_PER_GPU:-2}

readonly host_mps=${QE_INPUT:-}

gpu_list=$(seq -s, 0 “$(( gpu_count -1 ))”)

export CUDA_VISIBLE_DEVICES=${gpu_list}

readonly proc_count=$(( gpu_count*procs_per_gpu ))

readonly gpu_mem_avail=$(nvidia-smi --id=“${gpu_list}” --query-gpu=[memory.total] --format=csv,nounits,noheader | awk ‘{s+=$1} END {print s}’)

readonly gpu_mem_per_kpoint=16384

Use the maximum pool count, the lesser of kpoints and processor count

readonly kpoints=2

readonly npool=$(( kpoints > proc_count ? proc_count : kpoints ))

Attempt to start MPS server within container if needed

if (( procs_per_gpu > 1 )) && [[ -z “${host_mps}” ]]; then



if ! nvidia-cuda-mps-control -d; then

echo “ERROR: Failed to start MPS daemon.”

exit 1


echo “INFO: MPS server daemon started”

trap “echo quit | nvidia-cuda-mps-control” EXIT


echo “INFO: Running QE with:”

echo " ${gpu_count} GPUs"

echo " ${proc_count} MPI processes total"

echo " ${procs_per_gpu} MPI processes per GPU"

echo " ${npool} Pools"

echo " ${kpoints} KPoints"

set -x

mpirun -n ${proc_count} \

ph.x \

-input NaCl-scf.in\

-npool ${npool} \

2>&1 | tee qe_log.txt

Could anyone help me? please

Hi cyssmith,

QE isn’t a NVIDIA product, so you may want to direct your question to the QE folks who would be better able to help: https://www.quantum-espresso.org/

The actual error looks to be that the ph.x executable doesn’t exist. Did you try to build it and if so, did you get any errors during compilation? See: 3.2 Compilation