![]() The extra things needed to start a run on multiple processors are:įor instance on an SGI with the newest verison of MPI: IBM SP) you will have a parallel mdrun binary On most architectures you will now have new binaries in the You will need an up to date version of MPI or PVM. Let us know so other people won't have toĭo the work you already did all over again. If all else fails, please don't hesitate to Systems for which a default Makefile is present are listed below.įor all these systems GROMACS normally compiles without any problems,Īnd can also run in parallel (providing a good version of MPI or PVM is For better performance a goodįORTRAN compiler should be available too. The basic requirements are a version of GNU make (usually called gmake)Īnd a C/C compiler. Especially SUN (SunOS), SGI (IRIX) and LINUXĪre known to be virtually problem-free. I might want GROMACS, but I don't know if We will give you a username and password so you can Other My problem is none of the above or none of the solutions below seem to work.Īgreement and send it to us. I want to do an analysis GROMACS doesn't have a program I get tired of having to select the same index group I want to fit two structures which do not have the My run crashed and I want to continue it.Īnalysis I have a PDB file with multiple entries which I want I get very strange temperatures during my simulated annealing run. My run seems to be running, but no output is produced. mdrun says: "1-4 (#,#) interaction not within cut-off". ![]() Simulation mdrun says my run will end somewhere in (or after) pdb2gmx is complaining about long bonds and/or ![]() I want to simulate a very large system using GROMACS. I might want GROMACS, but I don't know if my system Since this FAQ is written for version 2.0, not all of the solutionsĭownload
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