[gmx-users] gmx_mpi -nt
alexanderwien2k at gmail.com
Mon Apr 23 23:46:16 CEST 2018
On Mon, Apr 23, 2018 at 5:38 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 4/23/18 4:55 PM, Alex wrote:
>> Dear all,
>> My gxm_mpi works fine, however, due to the doman decompistion error of a
>> system of mine, I want to use the *gmx_mpi mdrun with -nt XXX*, but the
>> gromacs states that I can not use -nt as gromacs builds without
>> so, I was wondering which flag I should use in compilation of gromacs to
>> able to use gmx_mpi with -nt option?
> It's the default behavior. If you want it, don't compile using an external
> MPI library.
For the one I have I used something like "cmake .. -DGMX_MPI=ON
-DGMX_FFT_LIBRARY=mkl -DREGRESSIONTEST_PATH=ON -DCMAKE_INSTALL_PREFIX=/home/
What change should I do on the above cmake ... ?
If you mean I should do -DGMX_MPI=OFF , then can it run in parallel with
-nt at the end?
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Virginia Tech Department of Biochemistry
> 303 Engel Hall
> 340 West Campus Dr.
> Blacksburg, VA 24061
> jalemkul at vt.edu | (540) 231-3129
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/Support
> /Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users