[Pw_forum] Distributing phonon calculations to different machines

[Huiqun Zhou]

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 ...


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