Re: [gmx-users] Using flags to debug gromacs

> > Mark > > On Tue, Sep 27, 2016 at 9:31 PM Marcela Madrid wrote: > >> Hello, >> >> I would like to know how to pass debugging flags when I build gromacs >> so that I can see the variables that are been passed when the run gets >> stuck >> by

[gmx-users] Using flags to debug gromacs

Hello, I would like to know how to pass debugging flags when I build gromacs so that I can see the variables that are been passed when the run gets stuck by using a debugger such as DDT. Can one use DDT with gromacs? I tried in the build directory: cmake .. -DGMX_BUILD_OWN_FFTW=ON -DGMX_FFT_LIB

[gmx-users] gromacs in parallel

Xeon X7560 (Nehalem) eight-core processors, for a total of 4096 cores across the whole machine. I did not use the MPI option because I read in the manual that this is not necessary, that gromacs uses built-in ThreadMPI, but I am not sure. thanks, Marcela Marcela Madrid, Ph.D. Senior Computational