I want to buy a workstation for bio molecules simulation for minimum of 100ns. Can any one suggest the best configuration?
xenon E5 1650, 3.02 Ghz,12 Mb cache, 12 GB of Sata RAM, DDR3, NVIDA Quardro 4000 2Gb
If you want to use GPU for simulation, then buy Nvidia Tesla. Cards like GTX or Quadro is nice for testing and debugging purpose. Simulations may run continuously for many days and weeks, which may affect the hardware. GTX or Quadro are not made for heavy continuous use, while simulation is long and computationally expensive process.
http://www.nvidia.com/object/why-choose-tesla.html
Speed depends on the number of cores/processor. On intel i5 2400 3.1 GHz quad core processor, GROMACS4.5 can give a speed of ~8 ns/day on ~30,000 atoms system at standard simulation parameters. Xeon E5 1650 has 6 cores 3.2 GHz processors. I expect, Xeon E5 1650 will give ~12 ns/day or more simulation speed for similar system size. Also, GROAMCS4.6 is faster than GROMACS4.5.
If you want to speed up your simulation using GPU, then go for NVIDIA Tesla because other cards like GTX or Quadro are not made for 24x7 calculations.
Hello Dear Rajendra Kumar, thank you for answering my question. its very relevant answer to my question. I was thinking to purchase the same Xenon 1650 you mention above. As you mention Quadro are not made for 24x7 , its means? actully we are planing buying quardo 4000 2GB graphics card
If you want to use GPU for simulation, then buy Nvidia Tesla. Cards like GTX or Quadro is nice for testing and debugging purpose. Simulations may run continuously for many days and weeks, which may affect the hardware. GTX or Quadro are not made for heavy continuous use, while simulation is long and computationally expensive process.
http://www.nvidia.com/object/why-choose-tesla.html
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