Resources

The experimental and computational laboratories are fully equipped with all the necessary research tools. The majority of the research laboratories are situated in the Science and Technology Park. It brings together numerous research groups and enterprises from a wide range of fields in the experimental sciences.

Computational resources

The computational laboratories have local clusters with computing nodes available (948 CPUs & 4 desktop GPU nodes & 22 rack form factor GPU nodes), and have had regular access to the Supercomputers of the Consortium of University Services of Catalonia. Moreover, we have had ca. 40 projects of 4 months at the Red Española de Supercomputación for a total of ca. 8 million hours. To handle these facilities, the IQCC has one informatics technician and two laboratory technicians.

The Institute of Computational Chemistry and Catalysis owns a CPU-based cluster called Beta, and some GPU-based computing nodes called BioComp and a large GPU cluster called GALATEA.

CPU cluster (called BETA)

IQCC computational resources have been purchased thanks to the FEDER Funds (European Funds for Regional Development) in collaboration with “Ministerio de Economía y Competitividad” of Gobierno de España. In particular, the beta nodes gatchan1-24 and the gamma nodes gatchan25-44 were purchased thanks to the FEDER UNGI08-4E-003 and UNGI10-4E-801 grants, respectively. Beta nodes gatchan47-57 have been purchased thanks to the FEDER and MINECO by CTQ2014-54306-P, CTQ201569363-P and MPCUdG2016/096 resources.



The GPU-based nodes have been purchased thanks to the CIG project (DIREVENZYME: 2013-CIG-630978).

CPU Calculation nodes Cores
gatchan1 to gatchan24 (@hpiqc3) 288
gatchan25 to gatchan44 (@hpiqc4) 320
gatchan45 to gatchan46 (@hpiqc5) 32
gatchan47 to gatchan57 (@hpiqc6) 308
gatchan58 to gatchan60 (@hpiqc7) 120
gatchan61 to gatchan65 (@hpiqc8) 220
gatchan66 to gatchan70 (@hpiqc9) 240
TOTAL 1528

Specifications:
For each gatchan calculation node (nodes from 1 to 24):

    2 x Intel(R) Xeon(R) CPU X5650 @ 2.67GHz and 12mb of cache
    12 cores per node (6 per CPU)
    880Gb of hard disk for scratch (/sgetmp)
    36Gb of memory (@1333mhz)

For each gatchan calculation node (nodes from 25 to 44):

    2 x Intel(R) Xeon(R) CPU E5-2670 @ 2.60GHz and 20mb of cache
    16 cores per node (8 per CPU)
    440Gb of hard disk for scratch (/sgetmp)
    64Gb of memory (@1600mhz)

For each gatchan calculation node (nodes from 45 to 46):

    2 x Intel(R) Xeon(R) CPU E5-2650 v2 @ 2.60GHz and 20mb of cache
    16 cores per node (8 per CPU)
    440Gb of hard disk for scratch (/sgetemp)
    256Gb of memory (@1866mhz)

For each gatchan calculation node (nodes from 47 to 57):

    2 x Intel(R) Xeon(R) CPU E5-2680 v4 @ 2.40GHz and 35mb of cache
    28 cores per node (14 per CPU)
    5.5Tb of hard disk for scratch (/sgetmp)
    512Gb of memory (@2400mhz)

For each gatchan calculation node (nodes from 58 to 60):

    2 x Intel(R) Xeon(R) Gold 6248 CPU @ 2.50GHz and 30mb of cache
    40 cores per node (20 per CPU)
    8Tb of hard disk for scratch (/sgetmp)
    196Gb of memory (@2933mhz)

For each gatchan calculation node (nodes from 61 to 65):

    2 x Intel(R) Xeon(R) Gold 6248R CPU @ 3.00GHz
    44 cores per node (22 per CPU)
    16Tb of hard disk for scratch (/sgetmp)
    386Gb of memory (@3200mhz)

For each gatchan calculation node (nodes from 66 to 70):

    2 x Intel(R) Xeon(R) Gold 5318Y CPU @ 2.10GHz
    48 cores per node (24 per CPU)
    4Tb of hard disk for scratch (/sgetmp)
    256Gb of memory (@3200mhz)

Biocomp mini-cluster. GPU nodes for testing

Specifications:
The GPU cluster is now composed by four machines with the following specifications:
– Intel i7-4770 V3 processor at 3,4 GHz (3,9 GHz turbo) 4 cores (8 processes)
– 2*Nvidia GTX780 Graphic Cards, 3 GB RAM DDR5, 2304 cores per card
– 16 GB DDR3@1600mhz Kingston RAM memory
– 2 SATA II Seagate Constellation hard drives

GPU cluster (called GALATEA)

GALATEA cluster resources have been purchased thanks to the “ERC: European Research Council” by ERC-2015-StG-679001.



Specifications:
Galatea GPU cluster is composed by 22 machines with the following specifications:
– Intel(R) Xeon(R) CPU E5-2620 v4 @ 2.10GHz
– 8*Nvidia GTX1080 Graphic Cards
– 128 GB DDR4@2133mhz Micron RAM memory
– 4Tb for scratch

There’s also 2 administration nodes and an external storage for user’s data all running over 1Gb private network.

Here some pictures of BETA.

Other resources

3D printer


CCDC
The Cambridge Structural Database is an incredible community achievement as for over fifty years crystallographers have shared the results of every published crystal structure with the CCDC – allowing us to share them with the world. The CCDC is committed to enabling everyone to benefit from the world’s comprehensive and up-to-date database of crystal structures.
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ioChem-DB
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SciFinder
SciFinder® is a comprehensive chemistry information resource that enables you to make better, more reliable decisions from the beginning to the end of your research project.
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Experimental resources

The experimental laboratories are well-prepared for organic and inorganic synthesis and experimental characterization, including a dry solvent purification system and gloveboxes for operation under inert atmosphere. In addition, we have access to common instrumentation of the University’s Technical Research Facilities including CG-MS, HPLC-MS, HRMS, X-Ray Diffraction instruments, Elemental Analysis and NMR.

The IQCC is well-suited with laboratories of chemical synthesis as well as laboratories of instrumentation. Each laboratory is fully equipped with rotavapors, analytical balances, fume hoods with working schlenk lines, magnetic stirrers and vacuum pumps.

Gloveboxes
– Glovebox from MBraun UNIlab with two working positions, connected to a MBraun-SPS-800 Solvent Purification for dispensing ultra-dry solvents (hexane, CH2Cl2, Et2O and THF).
– Glovebox from MBraun UNIlab with one working position.
– Glovebox GP-II-P from Jacomex with two working positions.
– Glovebox from I-Lab2G Inert with one working position.
– Glovebox from MBraun

Chromatography
– HPLC: Agilent Technologies 1200 HPLC system equipped with a G1315D DAD VL detector and coupled to a 6120 series-quadrupole analyzer and a 1260 Infinity II fraction collector.
– HPLC: Agilent Technologies 1260 HPLC system equipped with a 1260 Infinity variable wavelength detector
– HPLC: modular HPLC system with a quaternary pump and variable wavelength detector
– GC-MS: Agilent Technologies 7890A Gas Chromatograph System equipped with Agilent Technologies 5975C MSD (EI, CI)
– GC-FID: Two Agilent Technologies 7820A Gas Chromatograph System with 16-sample automatic liquid sampler and a flame ionization detector
– GC-FID: Agilent Technologies 8860 Gas Chromatograph System with 60-sample automatic liquid sample and a flame ionization detector
– GC-FID: Agilent Technologies 7820A Gas Chromatograph with HP-5 column
– GC-TCD: Agilent Technologies 7820A Gas Chromatograph System with thermal conductivity detector
– GC-MS: Agilent Technologies 7820A Gas Chromatograph equipped with Agilent Technologies 5977B (MS module) with HP-5 column
– Flash chromatography: Agilent Technologies 971-FP Flash Purification System
– Flash chromatography: Interchim puriFlash XS520Plus Flash Purification System
– Flash chromatography: Interchim PuriFlash XS520Plus equipped with a quaternary gradient pump (up to 300 ml/min, 20 bar) UV-Vis 200-800 nm diode array detector
– SFC: Agilent Technologies 1260 Infinity II SFC System equipped with G7115A DAD WR detector and / or 1260 Infinity II Evaporative Light Scattering Detector (ELSD).

UV-Vis Spectroscopy
– Cary 60 UV-Vis Agilent Technologies equipped with a cryostat from Unisoku Co.
– Two Agilent Technologies 8453 UV-Vis (diode array) equipped with a cryostat from Unisoku Co.

Infrared Spectroscopy
– ALPHA FT-IR Spectrometer from Bruker

Mass spectrometry
– Bruker micrOTOF-QII mass spectrometer equipped with a Bruker Cryospray ionization source.
– Bruker Daltonics ESQUIRE6000 Trap LC/MS

Electrochemistry
– Electrochemical Workstation CH-600E series

High-pressure reactors
– Two Berghof high pressure reactors (BR-25) with pressures up to 200 bar and temperatures up to 230ºC. The system is equipped with a gas detector for carbon monoxide (CC-C-30) supplied by PCE Instruments.

Photoreactor
– Photoreactor with 16 interchangeable lamps. It can work at different wavelenghts. Eye protection glasses were provided by Lasing.

Polarimeter
– JASCO P-2000 High Accuracy Polarimeter equipped with an iRM with color LCD Touch screen

For more information about instrumentation available at the Universitat de Girona, please refer to the Research and Technical Services (STR).