[gmx-users] Different Results with Different Platforms

[Kelechi Okoroafor]

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