Pople
Department of Chemistry & Biochemistry
System Overview
The Pople Linux Cluster consists of 20 compute nodes with two 6-Core processors, 24GB of memory and 146GB disk per node, totally 204 cores, and 1 8TB storage node. It is configured with 408 GB of total memory and 8TB of shared disk space. The theoretical peak compute performance is 4.9 TFLOPS. The system supports an 8 TB global, NFS file system. Nodes are interconnected with InfiniBand technology in a fat-tree topology with a 40Gbit/sec point-to-point bandwidth.
All Pople nodes run Linux Centos 6.8 OS and support batch services through SGE 6.2. Home directories are serviced by an NSF file system with global access. Other than the $HOME directory file system, all inter-node communication (MPI) is through a Mellanox InfiniBand network. The configuration and features for the compute nodes, interconnect and I/O systems are described below, and summarized.
| System Name | Pople |
| Host Name | pople.psc.sc.edu |
| Number of Compute Nodes | 20 |
| Operating System | Linux |
| Number of Processors | 204 (compute) |
| CPU Type | Hex-core Xeon 5660 processors (2.8 GHz) |
| Total Memory | 408 GB |
| Peak Performance | 4.9 TFLOPS |
| Total Disk Space | 8TB (shared) |
| Primary Interconnect | QDR Infiniband @ 40 GB/S |
Scientific Application Software:
- ADF/2010.02
- ADF/2012.01
- ADF/2013.01(default)
- AMBER/11(default)
- AMBERTOOLS/13(default)
- AUTODOCK/4.2.5.1
- AUTODOCKVINA/1.1.2_x86
- GROMACS/4.5.5(default)
- GROMACS/4.6
- INTEL Compiler/11.1-059
- INTEL Compiler/11.1-072
- INTEL Compiler/12.0.4
- INTEL Compiler/12.1.1
- INTEL Compiler/12.1.3(default)
- INTELMPI/4.0
- INTELMPI/4.1(default)
- LAMMPS/7.2(default)
- MPICH2/3.0.2(default)
- NAMD/2.9(default)
- OPENMPI/143-intel(default)
- OPENMPI/161-gcc
- OPENMPI/161-intel
- PGI/12.1(default)
- Scienomics/3.4
- SPARTAN/2010
- QCHEM
- VMD/1.9(default)