GROMACS (2025.2 GPU版) 并行效率测试结果 - 计算化学公社

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>> 系统环境检测
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CPU Model: AMD Ryzen 9 7950X 16-Core Processor (16 Cores)
GPU Model: NVIDIA GeForce RTX 5080
GPU Memory: 16303 MiB
NVIDIA Driver: 575.64.03
GROMACS (thread-MPI): /usr/local/gromacs/bin/gmx
GROMACS (Open MPI): /usr/local/gromacs/bin/gmx_mpi
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>> GROMACS基准测试 (v16.0)
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测试体系: topol.tpr
测试参数:
- OMP线程数: 2 4 6 8 10 12 14
- 是否测试 gmx_mpi: true
所有文件将生成在: /home/kang/Desktop/MD/gmxbench/gmx_benchmark_run_20250715_171115/
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>> 步骤 1: 正在生成测试任务脚本...
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任务脚本生成完毕。
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>> 步骤 2: 正在自动执行所有测试任务...
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==> Executing gmx_threadmpi-pme_gpu-omp_2...
...Success.
==> Executing gmx_threadmpi-pme_gpu-omp_4...
...Success.
==> Executing gmx_threadmpi-pme_gpu-omp_6...
...Success.
==> Executing gmx_threadmpi-pme_gpu-omp_8...
...Success.
==> Executing gmx_threadmpi-pme_gpu-omp_10...
...Success.
==> Executing gmx_threadmpi-pme_gpu-omp_12...
...Success.
==> Executing gmx_threadmpi-pme_gpu-omp_14...
...Success.
==> Executing gmx_openmpi-pme_gpu-omp_2...
...Success.
==> Executing gmx_openmpi-pme_gpu-omp_4...
...Success.
==> Executing gmx_openmpi-pme_gpu-omp_6...
...Success.
==> Executing gmx_openmpi-pme_gpu-omp_8...
...Success.
==> Executing gmx_openmpi-pme_gpu-omp_10...
...Success.
==> Executing gmx_openmpi-pme_gpu-omp_12...
...Success.
==> Executing gmx_openmpi-pme_gpu-omp_14...
...Success.
所有测试任务执行完毕。
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>> 步骤 3: 正在分析结果并生成报告...
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--- 基准测试结果分析 ---
测试配置 | 性能 (ns/day) | GPU Wait (%) | 瓶颈分析
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gmx_threadmpi-pme_gpu-omp_14 | 539.78 | 1.1 | Optimal (GPU is the bottleneck)
gmx_threadmpi-pme_gpu-omp_12 | 508.29 | 1.1 | Optimal (GPU is the bottleneck)
gmx_threadmpi-pme_gpu-omp_10 | 465.31 | 1.1 | Optimal (GPU is the bottleneck)
gmx_threadmpi-pme_gpu-omp_8 | 432.93 | 1.1 | Optimal (GPU is the bottleneck)
gmx_threadmpi-pme_gpu-omp_6 | 360.62 | 1.1 | Optimal (GPU is the bottleneck)
gmx_openmpi-pme_gpu-omp_8 | 292.19 | 1.0 | Optimal (GPU is the bottleneck)
gmx_openmpi-pme_gpu-omp_12 | 269.03 | 1.0 | Optimal (GPU is the bottleneck)
gmx_threadmpi-pme_gpu-omp_4 | 267.41 | 1.0 | Optimal (GPU is the bottleneck)
gmx_openmpi-pme_gpu-omp_10 | 266.81 | 1.0 | Optimal (GPU is the bottleneck)
gmx_openmpi-pme_gpu-omp_14 | 259.61 | 1.0 | Optimal (GPU is the bottleneck)
gmx_openmpi-pme_gpu-omp_6 | 257.86 | 1.0 | Optimal (GPU is the bottleneck)
gmx_openmpi-pme_gpu-omp_4 | 220.63 | 1.0 | Optimal (GPU is the bottleneck)
gmx_threadmpi-pme_gpu-omp_2 | 150.55 | 0.9 | Optimal (GPU is the bottleneck)
gmx_openmpi-pme_gpu-omp_2 | 136.03 | 0.7 | Optimal (GPU is the bottleneck)
--- 测试完成！最佳配置 ---
配置: gmx_threadmpi-pme_gpu-omp_14
性能: 539.779 ns/day
--- 推荐的生产运行命令 ---
gmx mdrun -deffnm YOUR_TPR_NAME -ntmpi 1 -ntomp 14 -nb gpu -pme gpu -pin on -dlb no

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