Bidders are requested to do the benchmarking for VASP package using following two input sets. Bidder has to give the benchmarking results for both the input sets and in a format mentioned in the EoI.
Large input set
Here bidders have to do benchmarking on N/4, N/3 and N/2 nodes (N=Number of nodes proposed) using the file VASP (Large Input)
Instruction to run this job:
- Move MoS.POTCAR to POTCAR
- Reduce the number of scf iterations to 10
- The input for vasp is: INCAR, POSCAR, POTCAR and KPOINTS
Small input set
Here bidders have to do benchmarking on 1, 2, 4, 8 and 16 nodes using the file VASP (Small Input)
Instruction to run this job:
- Do not change any thing in input
- The input for vasp is: INCAR, POSCAR, POTCAR and KPOINTS
Information to run VASP job:
- You can change the NPAR value. Generally, NPAR should be set to
__no_of_nodes__
- Setting proper NPAR is very crucial in getting the scaling.
- mpirun -np [No of Cores] vasp.gamma.exe > screen_output
- It generates many files. OUTCAR is the most important and contains almost
all the information.
Compilation of gamma version is well documented in vasp manual which is
available online.
Important Instruction
For any clarification regarding VASP benchmarking, the bidders are advised
to contact
Dr. Kavita Joshi: kavita.p.joshi@gmail.com
Prof. Anjali Kshirsagar : anjali@cms.unipune.ac.in
Dr. Deepak Bankar : deepak@cms.unipune.ac.in
