[gmx-users] Different Results with Different Platforms
Kelechi Okoroafor
kvokoroa at g.syr.edu
Tue Oct 4 14:07:43 CEST 2016
Hello, All.
I had previously run the same coarse-grained MD simulations using the
Martini force field with PME electrostatics on TACC's Stampede GPU cluster
and my school's CPU cluster and gotten the same results.
I recently built two desktop computers and the results from both my
computers match each other but are completely different from the results
from TACC's Stampede and my school's cluster.
I have checked through and I have listed the differences between the
architecture of the different platforms I have run the simulations on below.
Please has anyone else experienced this?
Does anyone know what may be the issue with my build of Gromacs?
Stampede TACC:
- Gromacs Version = 5.0.6
- FFT library = Intel MKL
- SIMD instruction set = AVX_256
- CPU = Intel(R) Xeon(R) CPU E5-2680 0
-
GPU = NVIDIA Tesla K20m
-
CUDA driver = 7.0
-
CUDA runtime = 7.0
School's CPU Cluster:
- Gromacs Version = 5.1.2
- FFT library = fftw-3.3.4-sse2
- SIMD instruction set = SSE4.1
- CPU = Intel(R) Xeon(R) CPU E5-2699 v3
My Computer 1
- Gromacs Version = 5.1.2
- FFT library = fftw-3.3.4-sse2-avx
- SIMD instruction set = AVX2_256
- CPU = Intel(R) Core(TM) i7-6800K
- GPU = NVIDIA GeForce GTX 1080
- CUDA driver = 8.0
- CUDA runtime = 8.0
My Computer 2
- Gromacs Version = 5.1.2
- FFT library = fftw-3.3.4-sse2-avx
- SIMD instruction set = AVX2_256
- CPU = Intel(R) Core(TM) i5-6600K
- GPU = NVIDIA GeForce GTX 1070
- CUDA driver = 8.0
- CUDA runtime = 8.0
Best wishes,
Kae
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