Budapest
The system is maintained by NIIF.
Specification
| Type | HP CP4000BL |
| # of CPUs / node | 2 |
| # of cores / CPU | 12 |
| Memory / node | 66 GB |
| Memory / core | 2.75 GB |
| CPU | AMD Opteron 6174 @ 2.2GHz |
| Architecture | x86_64 / intel64 / em64t little-endian |
| Scheduler | Slurm |
| MPI | Intel (impi) |
Logging in
Set up the SSH access from Skynet, and mount its storage on skynet. (log into skynet and type:)
cd ~/shf3/mid/ssh cp niif/budapest budapest cd ~/shf3/key/ssh
Then place your private NIIF key here, and rename it as:
mv <YOUR_NIIF_KEY> budapest.sec
You might need to export the private key from putty in OPENSSH format, if you used puttygen to generate the keypair.
Precompiled Environment
From Skynet sync up the precompiled environment:
cd /share/niif/budapest sshput -m budapest -s .
Log into budapest: You can do this with putty, etc if you don't like logging into budapest from Skynet.
sshto -m budapest
Then add the following into your .profile:
PATH=$PATH:$HOME/bin
export PATH
module unload openmpi/1.6.3-intel
export VASP_PROJ=$HOME/vasp/proj
export VASP_PROJ_HOME=$HOME/vasp/proj
export NCE_INTEL_MPI=intel/mpi/5.1.1.109
export I_MPI_ROOT=/opt/intel/impi/4.1.0.027
PATH=$I_MPI_ROOT/bin64:$PATH
MANPATH=$I_MPI_ROOT/man:$MANPATH
LD_LIBRARY_PATH=$I_MPI_ROOT/intel64/lib:$LD_LIBRARY_PATH
LD_RUN_PATH=$I_MPI_ROOT/intel64/lib:$LD_RUN_PATH
#NCE_CFLAGS -I$I_MPI_ROOT/include
#NCE_FFLAGS -I$I_MPI_ROOT/include
#NCE_LDFLAGS -L$I_MPI_ROOT/intel64/lib
VASP
We use intel MPI for VASP.
First please transfer the compiled VASP binary and projectors from skynet. Log into "skynet"
cd /share/niif/ sshput -t 2 -m budapest -s vasp/5.4.1.03082016.impi sshput -t 2 -m budapest -s vasp/proj echo -e "\nexport VASP_PROJ_HOME=$HOME/vasp/proj" >> $HOME/.profile
Log into "budapest" You can find a sample job of an ozone molecule in $HOME/jobsamples
cd $HOME/jobsamples/ozone
Please fill your email in the debrecen jobfile,
mcedit budapest_impi
then submit it:
sbatch budapest_impi
You can easily increase the number of nodes:
#SBATCH --nodes=4