From b18edd199f7a3f38013f44876aca6abd43997fa4 Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Thu, 16 May 2024 23:13:11 +0200 Subject: [PATCH] last idea --- transformato/analysis.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/transformato/analysis.py b/transformato/analysis.py index f46fafa3..915a4f00 100644 --- a/transformato/analysis.py +++ b/transformato/analysis.py @@ -150,10 +150,10 @@ def _generate_openMM_system(self, env: str, lambda_state: int) -> Simulation: logger.info("We are using CUDA") platform = Platform.getPlatformByName("CUDA") simulation = Simulation(psf.topology, system, integrator, platform) - elif self.configuration["simulation"]["GPU"].upper() == "CUDA": - logger.info("We are using CUDA") - platform = Platform.getPlatformByName("CUDA") - simulation = Simulation(psf.topology, system, integrator, platform) +# elif self.configuration["simulation"]["GPU"].upper() == "CUDA": +# logger.info("We are using CUDA") +# platform = Platform.getPlatformByName("CUDA") +# simulation = Simulation(psf.topology, system, integrator, platform) # except AttributeError: else: logger.info("We are using CPU")