PWmat
MSTATION: the HPC on your desktop
The picures here are just for illustration purpose only. The actual Mstation might look slightly different. The display will not be included.

Mstation is our software-hardware integrated turn-key product. It does not need the users to buy their own hardware and to install various software. Instead, all the needed software and visualization tools are pre-installed, including our main software product PWmat. It is an complete material simulation environment. It is utterly affordable, yet extremely powerful, with extrodinarily high performance/cost ratio.


The Mstation hardware consisted with 4 GTX980 GPUs, which are commodity mass products for video gaming, hence has a very high performance / cost ratio. This single workstation has a theoretical single precision floating point performance of 16 Tflops, which can be efficiently used with our innovative hybrid single/double precision mixed algorithm without much lose of accuracy. Our test show that, the performance of one Mstation running PWmat is equivalent to running on the fastest CPU cores (Intel E5-2680 V2 (Ivy Bridge | 10C | 2.8GHz) clusters with 100 to 200 CPU cores using open source codes like PWscf. Such CPU cores cluster can cost upto 500K RMB.


One Mstation can be used to calculate systems from a few atoms to about a thousand atoms. Thus it is powerful enough to be used to study bulk, surface, defect, liquid, alloy, cluster, 2D materials, molecules and small nanostructures where a few hundred atoms are needed in the calculations. This will be ideal for most routine calculations. It is thus suitable for small to middle size groups, either doing many routine ab initio calculations, or just get into the field of ab initio calculations, and for experimental groups which like to be equiped with ab initio capabilities. For even larger simulations involving more than a thousand atoms, we suggest the use of PWmat on large GPU clusters (with dozens or even hundreds of GPUs). 


Mstation is a self-contained complete material simulation environment. It integrates our own code PWmat with other open source codes and visualization tools. Some of the open source codes have been modified so they can be run efficiently on our Mstation. The main pre-installed material simulation software include: PWmat (GPU based planewave DFT code); PWscf (CPU based planewave DFT code and other routines); CP2K (GPU based Gausian basis set DFT code for large systems; LAMMPS (GPU based classical potential atomic relaxation and molecular dynamics). These software cover the main range of most commonly used material simulation methods, can be used to study systems from simple crystals to million atom systems with different degree of accuracy and speed. To build a truely integrated environment, we have also pre-installed visualization tools like: VESTA, Avogadro, and VMD, and developed converting tools to exchange the file formats between different programs and tools. We have introduced a practical procedure and workflow for how to use all these tools together, and also take the full advantages of the online database and libraries. Although many of these software are open source, instead of a monolithic in-house produced software, but when effectively linked together, they form a powerful material simulation environment.  Our goal is to provide a supreme material science simulation experience for our customer through the use of Mstation.


The most suitable customers for Mstation: (1) experienced theoretical groups doing many routine small to mid size scale (upto a few hundred atom) ab initio simulations; (2) theoretical groups who just get into the field of ab initio simulations, or use ab initio simulation as a side tool to their main research; (3) exprimental groups who like to be equiped with the ab initio calculation capability. For (1), Mstation provides the additional working power with limited expense. For (2), (3), Mstation provides the easy-to-use entry point to the ab initio simulation field. Due to our extremely simple input file, and fine tunned default setting, a beginning user can learn to use the PWmat extremely quickly without the need for any prior knowledge in this field.

Ten advantages for buying a Mstation

(1) Extremely high performance / cost ratio. Using our PWmat, one Mstation can have the perfomance of a 100-200 core fastest CPU cluster, which can cost upto 500K RMB.


(2) The price of one Mstation (with pre-installed software, including PWmat) is similar to the annual computer fee many groups pay for supercomputer centers. Thus the investment returning time is only a year.


(3) Compared to a CPU cluster, the Mstation is quite, can be placed in your office. There is no need to have a separated computer room.


(4) The electricity bill is much lower. 


(5) All the software are pre-installed, it is a turn-key product. You don't need to be a computer expert for software installations and cluster maintenance.


(6) With your own computer, you don't need to wait on the job queue.


(7) Nevertheless, Mstation is installed with a queuing system, thus multiple jobs from different users can be submitted at the same time.


(8) You are equiped with the most common material science simulation tools: classical force field (LAMMPS), localized basis set DFT (CP2K), plane wave basis DFT (PWmat, PWscf).


(9) You have an integrated, seamless environment, from input preparation, system manipulation, to material simulation, to result visualization, all on the same workstation, no need for file transfers between the cluster and your local machine, a supreme new seamless feeling.


(10) You will be not be alone, you will be a member of PWmat family, with trainings and events, grow together with PWmat products, which in the near future will include: transports, TD-DFT, band-gap correction, nanostructure calculations, accelerated MD, accelerated atomic relaxation, and fast hybrid functional calculations.