[gmx-developers] implicit solvent simulation with GPUs

Thomas Evangelidis tevang3 at gmail.com
Fri Nov 16 22:42:47 CET 2012

Dear GROMACS developers,

I am confused about the supporting features of GROMACS-GPU VERSION
5.0-dev-20121027-d2934a9-dirty regarding implicit solvent simulations. I
have downloaded the benchmark set from
cannot run the GPU/dhfr-impl-1nm.bench, GPU/dhfr-impl-2nm.bench and
GPU/dhfr-impl-inf.bench cases. I.e. with the dhfr-impl-1nm.bench I get:

mdrun_intel_cuda5 -v -s topol.tpr -debug 1

NOTE: GPU(s) found, but the current simulation can not use GPUs
      To use a GPU, set the mdp option: cutoff-scheme = Verlet
      (for quick performance testing you can use the -testverlet option)

but -testverlet yields:

mdrun_intel_cuda5 -v -s topol.tpr -debug 1 -testverlet

Fatal error:
Can only convert old tpr files to the Verlet cut-off scheme with 3D pbc

Were these benchmarks made for the older versions of GROMACS-GPU that
implemented OpenMM? Otherwise how can I run them as they are now?

thanks in advance,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20121116/6f2f14d4/attachment.html>

More information about the gromacs.org_gmx-developers mailing list