How fast is GROMACS compared to other programs?
GROMACS is fast, VERY fast. In fact, on all benchmarks we’ve tested it’s 3-10 times faster than any other program we’ve tried, many of which are commercial. On x86 hardware GROMACS really excels due to the assembly loops. Of course, speed isn’t everything. There are cases where we don’t support a certain algorithm that program X supports, and vice versa. For instance, our assembly loops are only available in single precision. In any case – show us a benchmark were some other program is faster and we’ll be happy to implement that algorithm. • Is there any way I can make GROMACS run faster? That depends on your setup. If you are using x86 processors you should definitely make sure that you compile GROMACS with assemblt loops, and that your OS supports SSE instructions if you are using Pentium III/IV processors. If you compiled GROMACS with assembly loops there will be a line in the logfile telling you which loops we are using. On alpha hardware you might want to play around with enabling
