[gmx-users] GPU ERROR RUNING A SIMULATION
Mario Andres Rodriguez Pineda
mandres at iq.usp.br
Thu Sep 27 00:45:13 CEST 2018
Hi again every body.
I'm tryin running a simulation of a protein in water using Gromacs 2018.3.
When i try to minimize the energy in NVT equilibration this send me this
error during mdrun:
Reading file cbd12_nvt.tpr, VERSION 2018.3 (single precision)
Multiple energy groups is not implemented for GPUs, falling back to the
CPU. For better performance, run on the GPU without energy groups and then
do gmx mdrun -rerun option on the trajectory with an energy group .tpr file.
Can you help me please? I don't know what to do in this case and the
simulations is very slow...
*MSc. MARIO ANDRÉS RODRÍGUEZ PINEDA*
*Estudiante Doctorado en Biotecnología*
*UNAL- MEDELLÍN *
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