[gmx-developers] Branches w/working OpenCL support
mirco.wahab at chemie.tu-freiberg.de
Sun Jun 7 12:23:43 CEST 2015
On 31.05.2015 22:15, Szilárd Páll wrote:
> Use the version in review on gerrit I linked above, that's the most up
> to date code.
I completed some tests using an AMD device (Pitcairn-GPU,
Radeon R9-270X), and used adh_cubic_vsites, rnase_cubic, and
villin_vsites from the "gromacs acceleration page".
So far, the simulations appear to run stable and deliver correct
results if *no pressure coupling* is used. As I noted already with
the NV opencl test, this affects the AMD opencl implementation too:
pressure coupling just don't work so far.
Compilation: there needs to be an additional include of
#include <algorithm> in src/gromacs/gmxana/gmx_wham.cpp
in order to provide std::min/max for VC. Another problem
is the use of binary numerals in src\gromacs\listed-forces\bonded.cpp,
which are C++14. Maybe these could be written in hexadecimal
numerals in order to avoid problems w/non C++14-compilers?
Pressure coupling: Depending on the simulation setup w/pressure
coupling, gmx will either crash immediately (when using pme) or
continuously enlarge the volume (eg. when using rf + berendsen).
I put the log files an a host, these include log files and
input for a very simple spc water system w/pressure coupling
(which doesn't work w/opencl but works perfectly using -nb cpu).
cpu/pme: 5.738, gpu/pme: 17.421
cpu/rf: 7.913, gpu/rf: 26.344
cpu/pme: 15.001, gpu/pme: 39.363
cpu/rf: 24.729, gpu/rf: 59.179
cpu/pme: 124.86, gpu/pme: 284.213
cpu/rf: 151.05, gpu/rf: 310.794
cpu/pme/npt: 20.00 gpu/pme/npt: n/a
cpu/pme/nvt: 21.65 gpu/pme/nvt: 52.05
How is the current status for the planned inclusion of
opencl into a gromacs release?
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