subject:"\[gmx\-users\] REMD on more than one node"

Re: [gmx-users] REMD on more than one node

2016-05-13 Thread Mark Abraham

Hi, You'll need to choose a replica setup that naturally fits on your available hardware. Number of nodes * number of cores per node must equal number of replicas * number of cores per replica. See also

[gmx-users] REMD on more than one node

2016-05-12 Thread YanhuaOuyang

Hi, I am running a REMD with grimacs 5.0, I have 46 replica, 4 nodes, 16 cores per node. how can I use my compute resource and what’s the command of “gmx mdrun”? the command is below, I am not sure weather it is right mpirun -np 4 -npme gmx mdrun -s md_01.tpr -multi 46 -replex 500 -reseed -1.