1. Preliminary CPMD Benchmarks On Ranger, Pople, and Abe TG AUS Materials Science Project Matt McKenzie LONI

2. What is CPMD ? Car Parrinello Molecular Dynamics ▫www.cpmd.org Parallelized plane wave / pseudopotential implementation of Density Functional Theory Common chemical systems: liquids, solids, interfaces, gas clusters, reactions ▫Large systems ~500atoms  Scales w/ # electrons NOT atoms

3. Key Points in Optimizing CPMD Developers have done a lot of work here The Intel compiler is used in this study BLAS/LAPACK ▫BLAS levels 1 (vector ops) and 3 (matrix-matrix ops)  Some level 2 (vector-matrix) Integrated optimized FFT Library ▫Compiler flag: -DFFT_DEFAULT

4. Benchmarking CPMD is difficult because… Nature of the modeled chemical system ▫Solids, liquids, interfaces  Require different parameters stressing the memory along the way ▫Volume and # electrons Choice of the pseudopotential (psp) ▫Norm-conserving, ‘soft’, non-linear core correction (++memory) Type of simulation conducted ▫CPMD, BOMD, Path Integral, Simulated Annealing, etc… ▫CPMD is a robust code Very chemical system specific ▫Any one CPMD sim. cannot be easily compared to another ▫However, THERE ARE TRENDS FOCUS: simple wave function optimization timing ▫This is a common ab initio calculation

5. Probing Memory Limitations For any ab initio calculation: Accuracy is proportional to # basis sets used Stored in matrices, requiring increased RAM Energy cutoff determines the size of the Plane wave basis set, N PW = (1/2π 2 )ΩE cut 3/2

6. Model Accuracy & Memory Overview Image obtained from the CPMD user’s manual Pseudopotential’s convergence behavior w.r.t. basis set size (cutoff) NOTE: Choice of psp is important i.e. ‘softer’ psp = lower cutoff = loss of transferability VASP specializes in soft psp’s ; CPMD works with any psp’s

7. Memory Comparison Ψ optimization, 63 Si atoms, SGS psp Ecut = 50 RydEcut = 70 Ryd N PW ≈ 134,000 Memory = 1.0 GB N PW ≈ 222,000 Memory = 1.8 GB Well known CPMD benchmarking model: www.cpmd.org Results can be shown either by: Wall time = (n steps x iteration time/step) + network overhead Typical Results / Interpretations, nothing new here Iteration time = fundamental unit, used throughout any given CPMD calculation It neglects the network, yet results are comparable Note, CPMD runs well on a few nodes connected with gigabyte ethernet Two important factor which affects CPMD performance MEMORY BANDWIDTH FLOATING-POINT

8. Pople, Abe, Ranger CPMD Benchmarks

9. Results I All calculations ran no longer than 2 hours Ranger is not the preferred machine for CPMD Scales well between 8 and 96 cores ▫This is a common CPMD trend CPMD is known to super-linearity scale above ~1000 processors ▫Will look into this ▫Chemical system would have to change as this smaller simulation is likely not to scale in this manner

10. Results II Pople and Abe gave the best performance IF a system requires more than 96 procs, Abe would be a slightly better choice Knowing the difficulties in benchmarking CPMD, ( psp, volume, system phase, sim. protocol ) this benchmark is not a good representation of all the possible uses of CPMD. ▫Only explored one part of the code How each system performs when taxed with additional memory requirements is a better indicator of CPMD’s performance ▫To increase system accuracy, increase E cut

11. Percent Difference between 70 and 50 Ryd %Diff = [(t 70 -t 50 ) / t 50 ]*100

12. Conclusions RANGER Re-ran Ranger calculations Lower performance maybe linked to Intel compiler on AMD chips ▫PGI compiler could show an improvement ▫Nothing over 5% is expected: still be the slowest ▫Wanted to use the same compiler/math libraries ABE Possible super-linear scaling, t Abe, 256procs < t others, 256procs Memory size effects hinders performance below 96 procs POPLE Is the best system for wave function optimization Shows a (relatively) stable, modest speed decrease as the memory requirement is increased, it is the recommended system

13. Future Work Half-node benchmarking Profiling Tools Test the MD part of CPMD ▫Force calculations involving the non-local parts of the psp will increase memory ▫Extensive level 3 BLAS & some level 2 ▫Many FFT all-to-all calls, Now the network plays a role ▫Memory > 2 GB  A new variable ! Monitor the fictitious electron mass Changing the model ▫Metallic system (lots of electrons, change of psp; E cut ) ▫Check super-linear scaling