[gmx-users] replica exchange and gpu

Jacopo Sgrignani sgrigna at gmail.com
Wed Jul 17 16:09:47 CEST 2013

Dear all 
I would like running a replica exchange simulation using gromacs and gpu.
However when I Try to run the calculation I get this message

mdrun -multi is not supported with the thread library.

how do I compile gromacs ?
Could anyone confirm me the possibility to run 8 replicas on one GPUs or do I need 8 GPUs.



Jacopo Sgrignani PhD
Istituto di Chimica del Riconoscimento Molecolare, CNR
Via Mario Bianco 9,
20131 Milano (Italy)
email: sgrigna (at) gmail.com

More information about the gromacs.org_gmx-users mailing list