System requirements

The current version of TeraChem was compiled and tested under 64-bit RedHat Enterprise Linux 5.3 operating system running on Intel Core2 quad-core and Intel Xeon 5520 dual quad-core CPU machines. An Nvidia compute capability 1.3 (Tesla C1060 or similar) or higher (i.e. Tesla C2050 or similar) graphics card is required to run the program. Please refer to the CUDA Programming Guide for the most current list of Nvidia GPU’s that meet this requirement. A CUDA driver (270.41.19 or later) must be installed on the system as well as v4.0 of the CUDA Toolkit. Details on how to obtain and install the CUDA driver are provided below.

Because the binary file is linked against the Intel MKL library, it is recommended to run TeraChem on Intel-based workstations.

The amount of CPU RAM needed depends on the size of the molecules that will be studied. If the molecules of interest are relatively small (less than 500 atoms), the usual 8Gb or 16Gb configuration is acceptable. For very large molecules (in excess of 10,000 basis functions), CPU RAM will often be a limiting factor. For example, molecules with 25,000 basis functions require almost 70GB of CPU memory.

Performance


The benchmarked hardware:

  • TeraChem v1.4 on 8 Nvidia Tesla C2050 (Fermi) GPUs
  • TeraChem v1.4 on 8 Nvidia Tesla C1060 (GT200) GPUs


  • Performance (time for the entire SCF procedure in seconds) in single point energy calculations of some representative molecules. Note that C1060 and C2050 provide slightly different results (total energy difference of the order of 0.001 kcal/mol) because C2050 supports denormals and fully IEEE-compliant floating point square root and division operations. Therefore, results obtained on GPUs of 2.0 and higher compute capabilty (i.e. Tesla C2050, etc) are more accurate than results obtained on GPUs of 1.x compute capability (i.e. Tesla C1060 or similar).

    Method 8 Tesla C2050 8 Tesla C1060
    Taxol
    (jpg, xyz)
    Valinomycin
    (jpg, xyz)
    Olestra
    (jpg, xyz)
    Taxol
    (jpg, xyz)
    Valinomycin
    (jpg, xyz)
    Olestra
    (jpg, xyz)
    RHF/6-31G 16.19 sec 24.88 sec 99.12 sec 18.47 sec 29.87 sec 114.1 sec
    BLYP/6-31G, Grid 1 22.86 sec 27.89 sec 159.8 sec 31.80 sec 35.79 sec 181.4 sec
    BLYP/6-31G, Grid 2 32.81 sec 37.32 sec 193.5 sec 44.66 sec 52.13 sec 233.6 sec
    B3LYP/6-31G, Grid 1 34.05 sec 44.17 sec 154.2 sec 43.15 sec 54.68 sec 184.8 sec
    B3LYP/6-31G, Grid 2 41.08 sec 54.34 sec 169.3 sec 53.84 sec 70.61 sec 216.9 sec


    Older results: comparison of times for a single SCF iteration (BLYP/6-31G**) using TeraChem on a single GPU GeForce 480GTX compared to GAMESS on a single Intel Xeon X5680 3.33GHz CPU core. Note the logarithmic scale needed to make a meaningful comparison.

    Comparison of GAMESS and TeraChem Timings


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