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VASP Performance optimization


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Vienna ab-initio simulation package version 5 (VASP 5) is an application package used for performing ab-initio quantum-mechanical molecular dynamics (MD).

Scalability of the package in cluster environment is limited due to limitation in parallization of algorithms used.   Both rackmount servers and blades are good candidates for High Performance Computing clusters running VASP, but certain questions remain unanswered: What hardware parameters are critical for VASP performance and which are not? What aspects of hardware architecture make it the ideal choice for running VASP?

First of all the ability to parallelize VASP is limitede. Unless the system and hardware are tuned to specific task, in cluster environment VASP does not scale well beyond 8 nodes or 128 cores and even that level of scalability is achievable only with Infiniband.  Without Infiniband 16 nodes are probably closer to a limit. Paradoxically if you use fewers cores of each server, for example 2 cores on 4 servers each, the speed is higher then on a single server with 8 cores. That suggests that for VASP memory bandwidth is a bottleneck. 

Among critical for VASP performance hardware parameters we can currently suggest the following (again this is a work in progress and our understanding of VASP so far is pretty superficial):

How to improve performance?

Important parameters for cluster running vasp network

Severe scalability limitation seen with Ethernet networks –1GbE, 10GbE and 40GbE performance starts to decline after 2 nodes.

QDR InfiniBand delivers the best performance for VASP among tested interfaces. Low latency is really important

QDR InfiniBand reduces the amount of time for MPI communications. With increase on nodes, MPI Communication time increases gradually, as the compute time reduces

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[Jul 26, 2013] VASP Laboratory Computing Resource Center

VASP 5.2.11 and VASP 4.6.36 were compiled using the Intel-11.1 compilers and uses the Intel MKL libraries for a BLAS. As long as you run VASP with the "vasprun" that is included with the "+vasp-5.2.11" keyword, no further modification of your Softenv is necessary. VASP 5.2.11 can coexist with other MPICH compilers/libraries in your environment.

General notes:

... ... ...

• If you are running a calculation with only the gamma-point in your "integration" over reciprocal space, you can save a factor of two in elapsed time by using the gamma-point only version of VASP.

• The RMM-DIIS iterative matrix diagonalization algorithm (ALGO = Very_Fast) will give the best parallel performance.

The parallel performance of VASP is very sensitive to the NPAR parameter on Fusion. You can improve performance by factor of two (or more) by using an optimum value of NPAR. Our tests with the medium Teragrid benchmark indicate that NPAR should be half the number of nodes for optimal performance.

The LPLANE input variable should be set to ".FALSE." for best performance.

• VASP 4.6.36 is faster than VAPS.5.2.11. If you don't need the advanced features of VASP 5.2.11, you might consider using VASP.4.6.36.

Useful Tools:

• Vasp Data Viewer - A user recommended visualization tool for Windows.

• P4VASP - Another user recommend viz tool for VASP. This has been installed on Fusion but we are currently sorting out a few bugs in the code. Please email [email protected] if you are interested in using P4VASP.

• VESTA is a free crystal structure viewer and builder which can read and write POSCAR and CONTCAR files. VESTA can also visualize 3D data such are charge densities, potentials and orbitals from CHG, CHGCAR, PARCHG, LOCPOT and ELFCAR files from VASP.

Note that POSCAR and CONTCAR files for VASP.5.2.* can contain the element names on line 6, followed by the number of atoms for each element on line 7. This undocumented feature of VASP.5.2.* facilitates the input of coordinates and elements into VESTA.

• RINGS can extract pair distribution functions, mean square displacements and other properties from the trajectory files generated by VASP molecular dynamics runs.

• Graeme Henkelman's group, at UT Austin, maintain the TST tools for VASP. These tools provide methods for finding saddle points, evaluating transition state theory (TST) rate constants and Bader charge analysis with VASP.

• VMD can be used to visualize structures and trajectories from the VASP xml file. See for more details.

Benchmark Results for VASP

Figure 1 - Performance and scalability of VASP-4.6.36 on Intel Westmere (X5650) comparing three binaries, Walltime (s) vs. Number of cores (NPAR=1). The speed up it is on the top of each bar.

#Cores vasp (s) vasp_cd (s) vasp_gamma (s)
1 87924.603 77432.523 43641.539
6 20377.494 23307.909 15003.526
12 13425.067 12418.448 8030.118
24 6575.835 6370.142 4415.920
36 4874.981 4545.864 3121.167
48 3839.336 3537.369 2430.424
60 3313.659 3476.121 2398.570
72 3870.750 3309.903 2104.616

Table 1 - Walltime of XRQTC Benchmarks on Intel Westmere (X5650) with Infiniband QDR (NPAR=1).

VASP Performance Benchmark and Profiling - HPC Advisory Council

How to compile VASP - Micro and Nano Mechanics Group

The binary (executable) file vasp can run in both serial mode (e.g. ./vasp) and parallel mode (e.g. mpiexec -np 4 vasp in a PBS script). The following table compares the time to run a simple benchmark case (one Au atom, LDA, ENCUT=400, ISMEAR=1, SIGMA=0.1, KPOINTS=21x21x21) using our executable here and the one available at /share/apps/vasp.4.6/bin/vasp. Our executable is about 70% faster.

How to compile VASP

Micro and Nano Mechanics Group

The following table compares the time to run the same benchmark case as above using both executables. Our executable shows speed up with multiple CPUs.

Number of CPUs vasp compiled here /share/apps/vasp.4.6/vasp vasp another build (below)
1 76 (seconds) 75 (seconds) 48 (seconds)
2 59 (seconds) 72 (seconds) 34 (seconds)
4 35 (seconds) 64 (seconds) 29 (seconds)
8 37 (seconds) 65 (seconds) 31 (seconds)

... ... ...

This will create executable vasp in this directory. This time the executable vasp can not run interactively, but can only run in the queue through a PBS script (e.g. mpiexec --comm=ib -np 4 vasp).

Notice that here we need to specify the communication channel. (For mvapich1 we need to use --comm=ib and for mvapich2 use --comm=pmi.)

The following table provides the timing information for the same benchmark case studied above.

Number of CPUs vasp compiled here
1 40 (seconds)
2 28 (seconds)
4 27 (seconds)
6 29 (seconds)
8 31 (seconds)
16 215 (seconds)

A Word of Caution: Make sure to run a few test cases to confirm your executable not only runs but produces the correct numerical results.

For example, we have found that on su-ahpcrc, function BRMIX (broyden.f) was giving serious errors. This was solved by changing the compilation options to "OFLAG=-O1 -mtune core2 -axW -unroll", and by changing "ICHARG = 0" to "ICHARG = 2" in INCAR. ("ICHARG=2" is the default when "ISTART=0" or if there are no CHG, CHGCAR, WAVECAR files in the folder.)

... ... ...

Intel MKL instructions

There are "official" instructions to compile VASP with the Intel Compiler family, named Using Intel MKL in VASP. Those instructions are unrelated with the present instructions but can be a good reference for future builds.

A study of improving the parallel performance of VASP by Baker, Matthew

Open Access Dissertation - ProQuest
2010, 46 pp. East Tennessee State University, M.S. degree.


This thesis involves a case study in the use of parallelism to improve the performance of an application for computational research on molecules. The application, VASP, was migrated from a machine with 4 nodes and 16 single-threaded processors to a machine with 60 nodes and 120 dual-threaded processors. When initially migrated, VASP's performance deteriorated after about 17 processing elements (PEs), due to network contention. Subsequent modifications that restrict communication amongst VASP processes, together with additional support for threading, allowed VASP to scale up to 112 PEs, the maximum number that was tested. Other performance-enhancing optimizations that were attempted included replacing old libraries, which produced improvements of about 10%, and prefetching, which degraded, rather than enhanced, VASP performance.

VASP on a GPU application to exact-exchange calculations of the stability of elemental boron Maxwell Hutchinson, Michael Widom

2011, Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15213
View Download (PDF) Source

General purpose graphical processing units (GPU's) offer high processing speeds for certain classes of highly parallelizable computations, such as matrix operations and Fourier transforms, that lie at the heart of first-principles electronic structure calculations. Inclusion of exact-exchange increases the cost of density functional theory by orders of magnitude, motivating the use of GPU's. Porting the widely used electronic density functional code VASP to run on a GPU results in a 5-20 fold performance boost of exact-exchange compared with a traditional CPU. We analyze performance bottlenecks and discuss classes of problems that will benefit from the GPU. As an illustration of the capabilities of this implementation, we calculate the lattice stability {alpha}- and {beta}-rhombohedral boron structures utilizing exact-exchange. Our results confirm the energetic preference for symmetry-breaking partial occupation of the {beta}-rhombohedral structure at low temperatures, but does not resolve the stability of {alpha} relative to {beta}.

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