<div dir="ltr"><span style="font-family:arial,sans-serif;font-size:13px">If the jobs are all on the same localhost, then they should all be set up with the same speed:</span><div><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><span style="font-family:arial,sans-serif;font-size:13px">lapw0:localhost:4</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">localhost:4</span><br style="font-family:arial,sans-serif;font-size:13px">
<span style="font-family:arial,sans-serif;font-size:13px">localhost:4</span><br style="font-family:arial,sans-serif;font-size:13px"><span style="font-family:arial,sans-serif;font-size:13px">granularity:1</span><br></div></div>
<div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Oct 22, 2013 at 2:21 AM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
I don't know what is the problem, but I can just say that<br>
in .machines there is no line specific for the HF module.<br>
If lapw1 and lapw2 are run in parallel, then this will be the same for hf.<br>
<br>
F. Tran<div class="HOEnZb"><div class="h5"><br>
<br>
On Tue, 22 Oct 2013, Martin Gmitra wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Wien2k users,<br>
<br>
We are running recent version of Wien2k v13.1 in k-point<br>
parallelization. To perform<br>
screened HF we believe that MPI parallelization would speed up our calculations.<br>
The calculations are intended for test reasons to be run on a local<br>
multicore maschine.<br>
<br>
Our .machines file looks like:<br>
lapw0:localhost:4<br>
1:localhost:4<br>
2:localhost:4<br>
hf:localhost:4<br>
granularity:1<br>
<br>
Invoking x lapw0 -p<br>
starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013<br>
-------- .machine0 : 4 processors<br>
LAPW0 END<br>
LAPW0 END<br>
LAPW0 END<br>
LAPW0 END<br>
58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w<br>
<br>
run lapw0 in parallel while<br>
x lapw1 -up -c -p<br>
starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013<br>
-> starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013<br>
running LAPW1 in parallel mode (using .machines)<br>
Granularity set to 1<br>
Extrafine unset<br>
@: Expression Syntax.<br>
0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w<br>
error: command /temp_local/CODES/WIEN2k_v13_<u></u>mpi/lapw1cpara -up -c<br>
uplapw1.def failed<br>
<br>
The parallel_options file looks like:<br>
setenv TASKSET "no"<br>
setenv USE_REMOTE 0<br>
setenv MPI_REMOTE 0<br>
setenv WIEN_GRANULARITY 1<br>
<br>
Before starting the tests we load all libs from intel compiler sets WIENROOT and<br>
export TASKSET="no"<br>
export USE_REMOTE=0<br>
export MPI_REMOTE=0<br>
export WIEN_GRANULARITY=1<br>
export WIEN_MPIRUN="mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"<br>
<br>
Do you have any idea while lapw1 does not start?<br>
Many thanks in advance,<br>
<br>
Martin Gmitra<br>
Uni Regensburg<br>
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