[Pw_forum] Distributing phonon calculations todifferent machines

[Huiqun Zhou]

Thanks, Andrea.

As indicated in the script below, I have copied all files and directories 
created
by pw.x run.

if test ! -d $TMP_DIR/${system}/q${i} ; then
         mkdir $TMP_DIR/${system}/q${i}
         cp -r $TMP_DIR/${system}/${system}.* $TMP_DIR/${system}/q${i}
fi

BTW, could you please describe more in detail about the newly added 
information
in INPUT_PH.html for distributing phonon calculations to cluster? If I set 
wf_collect
to true, there should be no relation in nproc and npool between pw.x run and 
later
two ph.x runs, right? Taking AlAs in the GRID_example as example, If I want 
to use
server with 8 CPU core to do calculations for each one q point (8 servers in 
total),
what are the values of images and pools?


Huiqun Zhou
@Earth Sciences, Nanjing University, China

----- Original Message ----- 
From: "Dal Corso Andrea" <dalcorso at sissa.it>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Tuesday, July 06, 2010 4:14 PM
Subject: Re: [Pw_forum] Distributing phonon calculations todifferent 
machines


> On Tue, 2010-07-06 at 12:13 +0800, Huiqun Zhou wrote:
>> Sorry, I sent an unfinished message.
>>
>> When using _ph0{prefix}.phsave, I got the error message shown in the
>> previous
>> message.
>>
>> Here is the snippet of my script for distributing lsf tasks:
>>
>> ......
>> nq=`sed -n '2p' ./${system}_q${nq1}${nq2}${nq3}.dyn0`
>>
>> for ((i=1; i<=$nq; i++))
>> do
>>     if test ! -d $TMP_DIR/${system}/q${i} ; then
>>         mkdir $TMP_DIR/${system}/q${i}
>>         cp -r $TMP_DIR/${system}/${system}.* $TMP_DIR/${system}/q${i}
>>     fi
>>     if test ! -d $TMP_DIR/${system}/q${i}/_ph0${system}.phsave ; then
>>         mkdir $TMP_DIR/${system}/q${i}/_ph0${system}.phsave
>>         cp -r $TMP_DIR/${system}/_ph0${system}.phsave/*
>> $TMP_DIR/${system}/q${i}/_ph0${system}.phsave
>>     fi
>> done
>>
>> for ((i=1; i<=$nq; i++))
>> do
>> cat > ${system}_q${i}.in << EOF
>> phonons of ${system}
>>  &inputph
>>   tr2_ph = 1.0d-13,
>>   alpha_mix(1) = 0.2,
>>   prefix = '${system}',
>>   ldisp = .true.,
>>   recover = .true.
>>   nq1 = ${nq1}, nq2 = ${nq2}, nq3 = ${nq3}
>>   start_q = $i, last_q = $i
>>   outdir = '$TMP_DIR/${system}/q${i}',
>>   fildyn = '${system}_q${nq1}${nq2}${nq3}.dyn'
>> ......
>> EOF
>> $ECHO "calculation of q point $i"
>> bsub -a intelmpi -n $processes \
>>      -R "span[ptile=8]" \
>>      -J ${r}q${i}anda \
>>      -oo ${system}_q${i}.out \
>>      -eo ${system}_q${i}.err \
>>      $PH_COMMAND -input ./${system}_q${i}.in
>> done
>>
>>
>> Huiqun Zhou
>> @Earth Sciences, Nanjing University, China
>>         ----- Original Message ----- 
>>         From: Huiqun Zhou
>>         To: pw_forum at pwscf.org
>>         Sent: Tuesday, July 06, 2010 12:00 PM
>>         Subject: [Pw_forum] Distributing phonon calculations to
>>         different machines
>>
>>
>>         dear developers,
>>
>>         Please clarify what directory should be copied
>>         for distributing phonon calculations
>>         to different machines,  _ph{prefix}.phsave
>>         or _ph0{prefix}.phsave? The former is
>>         described in the manual INPUT_PH.html, the latter is used in
>>         the GRID_example.
>>         Although there is no _ph{prefix}.phsave existed after the
>>         preparatory run with
>>         start_irr=0 and last_irr=0, using the former works OK at the
>>         cost of redundant
>>         calculations.
>>
>>              Representation #  1 mode #   1
>>
>>              Self-consistent Calculation
>>
>>          %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>         %%%%%%%%%%%%%%%%%
>>              from davcio : error #        25
>>              error while reading from file
>>          %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>         %%%%%%%%%%%%%%%%%
>>
>>              stopping ...
>
> Thank you for the message. I will correct the INPUT_PH documentation.
> The correct directory is _ph0{prefix}.phsave.
>
> This message usually means that you have not copied all the required
> files. Did you copy all the files produced by pw.x?
>
> HTH,
>
> Andrea
>
>
>
>>
>>         ______________________________________________________________
>>
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> -- 
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
> 34151 Trieste (Italy)               e-mail: dalcorso at sissa.it
>
>
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