---
# System prepended metadata

title: lammps最好紀錄
tags: [lammps]

---

# lammps最好紀錄

## lj
### cpu
intel package
```shell=
cmake/3.14.5
mkl/2019u4
intel/2019u4
openmpi/4.0.1
```
```
cmake -D BUILD_OMP=yes -D BUILD_MPI=yes -D PKG_MOLECULE=yes -D PKG_RIGID=yes -D PKG_KSPACE=yes -D PKG_USER-OMP=yes -D PKG_USER-INTEL=yes -D INTEL_ARCH=cpu -D INTEL_LRT_MODE=c++11 -D FFT=MKL -D FFT_SINGLE=no ../cmake
```

4n-40ppn-2omp
```
mpirun --bind-to none --map-by node -mca pml ucx --mca btl ^vader,tcp,self -mca coll_hcoll_enable 1 -x HCOLL_MAIN_IB=mlx5_0:1 -x UCX_NET_DEVICES=mlx5_0:1 -x UCX_IB_PKEY=0x0003 $LMP < $INPUT -sf intel -pk intel 0 mode double ghost yes
```
~~->後來跑出來的似乎都達不到最快~~

hyperthreading目前最快
```
#SBATCH --ntasks-per-node=80
mpirun --bind-to none --map-by node -mca pml ucx --mca btl ^vader,tcp,self -x UCX_NET_DEVICES=mlx5_0:1 -x UCX_IB_PKEY=0x0003 $LMP < $INPUT -sf intel -pk intel 0 mode double ghost yes
```

### gpu


## rhodo
### cpu
opt package
```shell=
cmake/3.14.5
gcc/8.3.0
openmpi/4.0.1
fftw/3.3.8

```
```
cmake -D BUILD_OMP=yes -D BUILD_MPI=yes -D PKG_MOLECULE=yes -D PKG_RIGID=yes -D PKG_KSPACE=yes -D PKG_OPT=yes ../cmake
```

4n-80ppn
```
mpirun --bind-to none $LMP < $INPUT -sf opt
```
###### tags: `lammps`