handleWF

A code to manipulate the wave function of an electronic structure calculation in WFX format.

This is the version 2 written using C++.

Compilation

Create the build subdirectory

mkdir build

Move to the build

cd build

Type the next commands

cmake -H. -DUSE_SYCL=On -DCMAKE_CXX_COMPILER=icpx ../src/

Finally build the project

cmake --build .

Compilation in Polaris - ALCF Machine

module use /soft/modulefiles
module load oneapi/upstream
module load nvhpc-mixed
module load craype-accel-nvidia80
module unload nvhpc-mixed
module load spack-pe-base cmake
 
EXTRA_FLAGS="-sycl-std=2020 -O3 -fsycl -fsycl-targets=nvptx64-nvidia-cuda -Xsycl-target-backend --cuda-gpu-arch=sm_80"
export CFLAGS="-ffp-model=precise"
export CXXFLAGS="-ffp-model=precise -fsycl $EXTRA_FLAGS"
export CC=clang
export CXX=clang++
 
 
mkdir build
cmake ../src/ -DCMAKE_CXX_COMPILER=clang++
cmake --build .

Testing

DELL Laptop

./handleWF.x ../test/dimer_HCOOH.wfx
Compilation Date: Jun 12 2024  14:19:26
Git SHA1: 77e969d-dirty
 Points ( 80,80,40)
 TotalPoints : 256000
 Running on 11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz
 Points ( 80,80,40)
 TotalPoints : 256000
 Running on 11th Gen Intel(R) Core(TM) i7-1185G7 @ 3.00GHz
 Points ( 80,80,40)
 TotalPoints : 256000
 Time for CPU : 5.22786e+07 μs
 Time for GPU  : 1.53022e+06 μs (Kernel 1)
 Time for GPU  : 2.22982e+06 μs (Kernel 2)
 Ratio CPU/GPU (kernel1) : 34.1641
 Ratio CPU/GPU (kernel2) : 23.4452

Sunspot - ALCF Machine

./handleWF.x ../test/dimer_HCOOH.wfx
Compilation Date: Jun 12 2024  19:24:00
Git SHA1: 77e969d-dirty
 Points ( 80,80,40)
 TotalPoints : 256000
 Running on Intel(R) Data Center GPU Max 1550
 Points ( 80,80,40)
 TotalPoints : 256000
 Running on Intel(R) Data Center GPU Max 1550
 Points ( 80,80,40)
 TotalPoints : 256000
 Time for CPU : 5.12023e+07 μs
 Time for GPU  : 1.60554e+06 μs (Kernel 1)
 Time for GPU  : 143117 μs (Kernel 2)
 Ratio CPU/GPU (kernel1) : 31.8911
 Ratio CPU/GPU (kernel2) : 357.765

Polaris - ALCF Machine

./handleWF.x ../test/dimer_HCOOH.wfx 
Version: 0.0
Compilation Date: Jun 12 2024  22:11:56
Git SHA1: 77e969d-dirty
 Points ( 80,80,40)
 TotalPoints : 256000
 Running on NVIDIA A100-SXM4-40GB
 Points ( 80,80,40)
 TotalPoints : 256000
 Running on NVIDIA A100-SXM4-40GB
 Points ( 80,80,40)
 TotalPoints : 256000
 Time for CPU : 4.61134e+07 μs
 Time for GPU  : 2.62889e+06 μs (Kernel 1)
 Time for GPU  : 267336 μs (Kernel 2)
 Ratio CPU/GPU (kernel1) : 17.541
 Ratio CPU/GPU (kernel2) : 172.492

Acknowledgements

This research used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. Argonne National Laboratory’s work was supported by the U.S. Department of Energy, Office of Science, under contract DE-AC02-06CH11357.

rayhe88 / handleWF