Hi! You have to run it with mpiexec or mpirun. Referr to this page:
https://ambermd.org/GPUHowTo.php
Regards!
Gera!
El lun., 27 de ene. de 2020 08:49, Sruthi Sudhakar <
sruthisudhakarraji.gmail.com> escribió:
> Dear group members,
>
> I have been trying to run a job using pmemd.cuda.MPI in our system. I have
> encountered the following error:
>
> pmemd.cuda.MPI -O -i prod_md.in -c water_npt2.rst7 -p water.prmtop -o
> water_prod1.out -r water_prod1.rst7 -x water_prod1.nc
>
> At line 135 of file master_setup.F90 (unit = 6, file = 'water_prod1.out')
> Fortran runtime error: Cannot write to file opened for READ
>
> Since I am using the parallel version for the first time I am unable to
> understand the error here. Also attaching the input file.
>
> Thank you all in advance.
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Received on Mon Jan 27 2020 - 04:00:02 PST
