Facilities
Hardware
The famaLab laboratory has a computer room conditioned to work 365 days a year, with power backup. The room hosts several servers that add up to 245 compute cores in total. Each server is structured for a different kind of task: from cluster work, to servers with a large number of cores, to video cards used for their CUDA cores.
Molphys
64 cores AMD Interlagos
4 physical processors @ 2.1 GHz
148 GB RAM
CentOS 4.2
Pople
64 cores AMD Interlagos
4 physical processors @ 2.6 GHz
256 GB RAM
CentOS 4.2
Dirac
64 cores AMD Opteron
4 physical processors @ 2.6 GHz
256 GB RAM
CentOS 4.2
Pauli
16 cores AMD Quad-Core Opteron
4 physical processors @ 1.1 GHz
16 GB RAM
CentOS 6.5
Fismol10
16 cores AMD Quad-Core Opteron
4 physical processors @ 1.1 GHz
16 GB RAM
Fedora 13
Loewdin
12 cores Intel Xeon E5-2620 v2
2 physical processors @ 2.1 GHz
8 GB RAM
3 GPU nVidia GTX 970 (1664 CUDA cores each)
CentOS 6.5
Fermi
6 cores AMD Phenom II X6
1 CPU @ 800 MHz
4 GB RAM
1 GPU nVidia Quadro 600 (96 CUDA cores)
CentOS 4.6
Fismol8
6 cores AMD Athlon II X2
8 compute nodes @ 800 MHz
8 GB RAM
Rocks 5.4 Viper
Software
Because of the problems we work on in the laboratory we use different programs, ranging from solid-state physics codes to molecular dynamics packages, as well as viewers for their output files.
ORCA 3.0.3DFT · ab-initio · solvent · ZORA · transition states→
VASPSolid state · DFT · plane waves · surfaces→
NAMDMolecular dynamics · thermochemistry · trajectories · docking→
GAMESSAb-initio · DFT · TDDFT-solvent · transition states→
NBO6Natural Bond Orbitals · LCAO · DBO→
TeraChemDFT-solvent · CUDA · graphics cards→
MolcasComplete Active Space · ab-initio · SCF/DFT · CASSCF/RASSCF · CASPT2/RASPT2→
ChemcraftMolecule visualizer · atoms · xyz movies · isosurfaces · potentials→
MacMolPltMolecule visualizer · atoms · xyz movies · isosurfaces · potentials→