Cesca

The main objective of the Centre de Supercomputació de Catalunya (CESCA) is to manage a large complex of calculation and communications systems to provide service to the university and the scientific community, based on three activity areas: the systems for scientific calculation and university information; the communications based on the Anella Científica and CATNIX management and the use and profit promotion of these technologies.

HARDWARE

CESCA has at its disposal seven high performance computers:

Hewlett-Packard N4000: 8 processors PA8500 (440 MHz), 4 GB of main memory, 227 GB of hard disk, 
with a peak performance (Rpeak) of 14.08 Gflop/s and a maximum performance (Rmax ) of 10.22 Gflop/s.

Compaq AlphaServer HPC320: 8 nodes ES40 (4 EV68, 833 MHz, 64 KB/8 MB), 28 GB of main memory, 892 GB 
of hard disk, with Rpeak of 53.31 Gflop/s and Rmax of 40.84 Gflop/s, interconnected by a Memory 
Channel II of 100 MB/s.

 Beowulf de Compaq: 8 nodes DS10 (1 EV67, 600 MHz, 64 KB/2 MB), 4 GB of main memory, 291 GB of hard 
disk, with Rpeak of 9.60 Gflop/s and an estimated Rmax of 7.68 Gflop/s , interconnected by a 
Myrinet of 2 Gbps.

HP AlphaServer GS1280: 16 processors 21364 EV7 (1,150 MHz, 64 KB/1.75 MB), 32 GB of main memory, 
655 GB of hard disk, with Rpeak of 36.80 Gflop/s and Rmax of 31.28 Gflop/s.

HP rx2600: 2 processors Itanium2 (1,000 MHz, 32 KB/256 KB/3 MB), 2 GB of main memory, 146 GB of 
hard disk, with Rpeak of 8.00 Gflop/s and an estimated Rmax of 7.20 Gflop/s.

SGI Altix 3700 Bx2: 128 processors Itanium2 (1.6 MHz, 16 KB/256 KB/6 MB), 384 GB of main memory, 
6.13 TB of hard disk, with Rpeak of 819.20 Gflop/s and an estimated Rmax of 720.60 Gflop/s.

HP CP4000: 16 nodes DL145 G2 (2 AMD64 Opteron 275 dual core, 2.2 GHz, 64 KB/1 MB each core), 256 GB 
of main memory, 4.56 TB of hard disk, with Rpeak of 281.60 Gflop/s and an estimated Rmax of 177.41 
Gflop/s, interconnected by 3 GigabitEthernet (one external and two internal, one of the latest for 
computing and the other one for management)

SOFTWARE

Gaussian see current versions

HOWTOs

Convert a file.chk into file.fchk

To do this you have to be in your directory in /cescascratch/ and check in which machine the job has been computed (hint: take a look at the end of the file) then connect to this particular machine (cadi...) and you have to write the following:

 module avail
 module load gaussian/g03c2 
 formchk file.chk file.fchk

The file.fchk with the formatted version of the checkpoint file will be available. This is the file you need for further density plot generation.