[QE-users] pwtk scripting

[wenusaras]

On 2023-05-15 14:54, Tone Kokalj wrote:
> On Mon, 2023-05-15 at 14:34 +0530, wenusaras wrote:
>> I am new to QE.
>> I am fallowing the MAX School workshop on QE.
>> 
>> The command in the pwtk script
>> "    # run the pw.x calculation
>>      runPW $name.in
>> "
>> is running with a single processor. (is that true?)
> 
> It depends: YES, if you did not define to run in parallel. 
> 
> To run in parallel you can do:
> 
> prefix mpirun -np 4
> runPW $name.in
> 
> or
> 
> runPW -prefix {mpirun -np 4} $name.in
> 
> But it is recommended to specify default "prefix" in ~/.pwtk/pwtk.tcl.
> The following snippet will auto detect the number of procs on your
> computer and use them for calculations:
> 
> try {
>     set np [exec nproc]
>     while { [catch {exec mpirun -n $np echo yes}] && $np > 1 } {
>         set np [expr { $np > 2 ? $np / 2 : 1 }]
>     }
>     if { $np > 1 } {
>         prefix mpirun -n $np
>     }
> }
> 
> You can put this snippet in ~/.pwtk/pwtk.tcl
> 
> Best regards,
> Tone
=====================
Thank you for your explanatory reply.
-- 
Thank You
Wenusara Satheekshana