[Pw_forum] Distributing phonon calculations to different machines

[Dal Corso Andrea]

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