multi_replica

Syntax

multi_replica <mode> replicas <number> [<per_gpu>] <options>

Select remd or prd and supply the corresponding options. This command runs independent copies of the system; it does not create a spatial supercell.

number is the total replica count. The optional per_gpu is the capacity per GPU, defaulting to the replica count divided by the number of visible GPUs, rounded up. Total capacity must accommodate all replicas. Replicas are assigned round-robin and remain resident in GPU memory.

Example

With four visible GPUs, this places two replicas on each GPU:

multi_replica remd replicas 8 2 exchange 1000 temp 300 450