[gmx-users] opnempi

[Stefano Guglielmo]

Thanks,
I did it

2018-06-21 1:08 GMT+02:00 Benson Muite <benson.muite at ut.ee>:

> Hi,
>
> Might try using ccmake to get user interface and check variables are setup
> correctly.
>
> Regards,
> Benson
>
> On 06/21/2018 02:03 AM, Stefano Guglielmo wrote:
>
>> Dear gromacs users,
>>
>> I am trying to compile gromacs 2016.5 with openmpi compilers installed on
>> my machine; here is the configuration command:
>>
>> cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on
>> -DGMX_MPI=on -DMPI_C_COMPILER=/usr/lib64/openmpi/bin/mpicc
>> -DMPI_CXX_COMPILER=/usr/lib64/openmpi/bin/mpicxx
>>
>> compilation and installation end up correctly, but when trying to run
>> mdrun, gromacs still uses its own tMPI; how can I avoid tMPI and "force"
>> to
>> MPI?
>>
>> Thanks in advance
>> Stefano
>>
>> --
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-- 
Stefano GUGLIELMO PhD
Assistant Professor of Medicinal Chemistry
Department of Drug Science and Technology
Via P. Giuria 9
10125 Turin, ITALY
ph. +39 (0)11 6707178