# cudasponge-pan

**Repository Path**: d2denis/cudasponge-pan

## Basic Information

- **Project Name**: cudasponge-pan
- **Description**: ND-Metadynamics add to cudaSPONGE
- **Primary Language**: Unknown
- **License**: Apache-2.0
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2024-05-29
- **Last Updated**: 2025-05-30

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# Build CUDASPONGE
## linux + NVCC
Request:
- CUDA toolkit
- g++
- bc

Get the compute capacity of GPU:

```bash
   nvidia-smi --query-gpu=compute_cap --format=csv,noheader
```
However, environment variable CUDA_ARCH_BIN = 10 * compute_cap, set CUDA environment using command
```bash
export CUDA_ARCH_BIN=`echo "scale=0;$( nvidia-smi --query-gpu=compute_cap --format=csv,noheader)  *10/1 " | bc -l`
```

Finally, build software with parallel compiling command
```bash
make -j
```
## windows + VS2022

run vs_project_generate.bat 

open SPONGE.sln using visual studio 2022 

press short key "ctrl+B" to build solution

press "F5" key to run the executive file

# Run examples

Copy the SPONGE software to directory, then run the command
## alanine dipeptide in vacuo
```bash
./SPONGE -mdin alad.txt
```
## alanine decapeptide in vacuo
		
```bash
./SPONGE -mdin deca.txt
```

## DNA + coumarin in water solution

```bash
./SPONGE -mdin dna.txt
```