Bug #1779

OpenCL MD not stable maybe because of Parrinello-Rahman

Added by Carlo Camilloni about 5 years ago. Updated about 5 years ago.

Target version:
Affected version - extra info:
Affected version:


A simulation with pressure coupling is unstable (lincs warning after ~ 100 steps) when using AMD GPU with OpenCL
while it is stable without using GPU (-nb cpu) and is stable as well without pressure coupling and using GPU

compiled on os/x with clang-600.0.57, open-mpi 1.6.5
run as

gmx_mpi mdrun -s topol-nvt-nogen.tpr -nsteps 3000 -v

GROMACS version: VERSION 5.1-rc1
Precision: single
Memory model: 64 bit
MPI library: MPI
OpenMP support: disabled
GPU support: enabled
OpenCL support: enabled
invsqrt routine: gmx_software_invsqrt(x)
SIMD instructions: AVX_256
FFT library: fftw-3.3.4-sse2
RDTSCP usage: enabled
C++11 compilation: disabled
TNG support: enabled
Tracing support: disabled
Built on: Tue 7 Jul 2015 17:11:31 BST
Built by: carlo
Build OS/arch: Darwin 13.4.0 x86_64
Build CPU vendor: GenuineIntel
Build CPU brand: Intel(R) Xeon(R) CPU E5-1650 v2 @ 3.50GHz
Build CPU family: 6 Model: 62 Stepping: 4
Build CPU features: aes apic avx clfsh cmov cx8 cx16 f16c htt lahf_lm mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
C compiler: /Applications/ Clang
C compiler flags: -mavx -Wall -Wno-unused -Wunused-value -Wunused-parameter -Wno-unknown-pragmas -O3 -DNDEBUG
C++ compiler: /Applications/ Clang
C++ compiler flags: -mavx -Wextra -Wno-missing-field-initializers -Wpointer-arith -Wall -Wno-unused-function -Wno-unknown-pragmas -O3 -DNDEBUG
Boost version: 1.57.0 (external)
OpenCL include dir: /System/Library/Frameworks/OpenCL.framework
OpenCL library: /System/Library/Frameworks/OPENCL.framework
OpenCL version: 1.2

topol-npt-nogen.tpr (851 KB) topol-npt-nogen.tpr Carlo Camilloni, 07/15/2015 03:08 PM
topol-nvt-nogen.tpr (851 KB) topol-nvt-nogen.tpr Carlo Camilloni, 07/15/2015 03:08 PM


#1 Updated by Mark Abraham about 5 years ago

Thanks. What GPU was this?

#2 Updated by Carlo Camilloni about 5 years ago

it is an

AMD Radeon HD - FirePro D500

#3 Updated by Erik Lindahl about 5 years ago

  • Status changed from New to Resolved

Unfortunately this is not a Gromacs bug, but bad drivers or compilers in OS X. The only way you can get it working is to upgrade to OS X 10.10.4, or possibly 10.10.3.

#4 Updated by Erik Lindahl about 5 years ago

  • Status changed from Resolved to Closed

Gromacs-5.1 will not allow OpenCL on AMD devices until OS X 10.10.4.

#5 Updated by Mark Abraham about 5 years ago

  • Target version set to 5.1

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