[gmx-users] replica exchange and gpu
sgrigna at gmail.com
Wed Jul 17 16:09:47 CEST 2013
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
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