deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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update the dcu compile #5563

Open A-006 opened 1 day ago

A-006 commented 1 day ago

Linked Issue

Fix #5414

What's changed?

PACKAGES=/work/home/acfvnd0rku/liu/packages CC=clang CXX=clang++ cmake -B build -DUSE_OPENMP=OFF -DENABLE_LCAO=OFF -DFFTW3_DIR=${PACKAGES}/fftw-3.3.9/build/ -DLAPACK_DIR=${PACKAGES}/OpenBLAS-0.3.21/build/lib -DSCALAPACK_DIR=${PACKAGES}/scalapack-2.2.0/ -DUSE_ROCM=ON cmake --build build -j50

and with the sbatch file as bellow

!/bin/bash

SBATCH --job-name=ABACUS_GPU

SBATCH --partition=work

SBATCH --nodes=1

SBATCH --output=output.log

SBATCH --ntasks-per-node=32

SBATCH --mail-user=username@email

SBATCH --gres=dcu:4 #dcu个数

SBATCH --time=01:00:00

SBATCH --error=error.log

abacus=/work/home/acfvnd0rku/liu/fft2/abacus-develop/build/abacus_pw

module purge module load compiler/intel module load compiler/devtoolset/7.3.1 module load compiler/dtk/23.10 module load compiler/cmake/3.23.3 module load mpi/intelmpi/2021.3.0

cd your_task_path

mpirun -np 4 $abacus

the result is as follow: img_v3_02gr_6e3c89ac-ca18-436b-a5d0-c0f1a1cccc6g