[gmx-users] Running MD jobs using slurm on multiple nodes

[Thanh Le]

Hi all, 
I am quite new to running MD jobs using slurm on multiple nodes. What confuses me is the creation of a slurm script. I don’t quite understand what inputs I should use to efficiently run. 
Please teach me how to create a slurm script and the md run command.
Here are the info of the HPC:
Architecture:          x86_64
CPU op-mode(s):        32-bit, 64-bit
Byte Order:            Little Endian
CPU(s):                28
On-line CPU(s) list:   0-27
Thread(s) per core:    1
Core(s) per socket:    14
Socket(s):             2
NUMA node(s):          2
Vendor ID:             GenuineIntel
CPU family:            6
Model:                 79
Model name:            Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz
Stepping:              1
CPU MHz:               1200.000
BogoMIPS:              4795.21
Virtualization:        VT-x
L1d cache:             32K
L1i cache:             32K
L2 cache:              256K
L3 cache:              35840K
NUMA node0 CPU(s):     0-13
NUMA node1 CPU(s):     14-27
This HPC has about 40 nodes. I have my PI’s permission to use all nodes to run as many jobs as I want.
The version of GROMACS is version 2016.3.
I am looking forward to hearing from you guys.
Thanks,
Thanh Le