There IS A PROBLEM with your .machines file.
The hf:... line is incorrect (leading to the errors in the script)
Remove this line.
And set the weight of the localhost lines identical.
On 10/23/2013 08:34 AM, Martin Gmitra wrote:
Dear all,
Thanks for replays. In the machine there is no problem to run k-point
parallelized calculations.
The .machines file for the MPI run has the form:
lapw0:localhost:4
1:localhost:4
2:localhost:4
hf:localhost:4
granularity:1
It is a Debian system with sym link /bin/csh -> /etc/alternatives/csh
dpkg -l csh gives
ii csh 20070713-2
Shell with C-like syntax, standard login shell on BSD
systems
I tried to replace csh by tcsh in header of lapw1para script:
#!/bin/csh -f by #!/bin/tcsh -f
but there is the same error: @: Expression Syntax.
The tcsh version:
tcsh 6.17.02 (Astron) 2010-05-12 (x86_64-unknown-linux) options
wide,nls,dl,al,kan,rh,nd,color,filec
Mine problem is between the lines 266-277 in lapw1para script:
set i = 1
set sumn = 0
while ($i <= $#weigh)
@ weigh[$i] *= $klist
@ weigh[$i] /= $sumw
@ weigh[$i] /= $granularity
if ($weigh[$i] == 0 ) then
@ weigh[$i] ++ # oops, we divided by too big a number
endif
@ sumn += $weigh[$i]
@ i ++
end
Thanks in advance for any suggestion,
Martin Gmitra
Uni Regensburg
On Wed, Oct 23, 2013 at 7:51 AM, Peter Blaha
<pbl...@theochem.tuwien.ac.at> wrote:
Wrong syntax. You need a "speed" parameter. But of course, the speed should
be
the same for shared memory:
1:localhost:4
1:localhost:4
Am 22.10.2013 18:42, schrieb Oliver Albertini:
If the jobs are all on the same localhost, then they should all be set up
with the same speed:
lapw0:localhost:4
localhost:4
localhost:4
granularity:1
On Tue, Oct 22, 2013 at 2:21 AM, <t...@theochem.tuwien.ac.at
<mailto:t...@theochem.tuwien.ac.at>> wrote:
Hi,
I don't know what is the problem, but I can just say that
in .machines there is no line specific for the HF module.
If lapw1 and lapw2 are run in parallel, then this will be the same for
hf.
F. Tran
On Tue, 22 Oct 2013, Martin Gmitra wrote:
Dear Wien2k users,
We are running recent version of Wien2k v13.1 in k-point
parallelization. To perform
screened HF we believe that MPI parallelization would speed up our
calculations.
The calculations are intended for test reasons to be run on a
local
multicore maschine.
Our .machines file looks like:
lapw0:localhost:4
1:localhost:4
2:localhost:4
hf:localhost:4
granularity:1
Invoking x lapw0 -p
starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013
-------- .machine0 : 4 processors
LAPW0 END
LAPW0 END
LAPW0 END
LAPW0 END
58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w
run lapw0 in parallel while
x lapw1 -up -c -p
starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013
-> starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013
running LAPW1 in parallel mode (using .machines)
Granularity set to 1
Extrafine unset
@: Expression Syntax.
0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w
error: command /temp_local/CODES/WIEN2k_v13___mpi/lapw1cpara -up
-c
uplapw1.def failed
The parallel_options file looks like:
setenv TASKSET "no"
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
Before starting the tests we load all libs from intel compiler
sets WIENROOT and
export TASKSET="no"
export USE_REMOTE=0
export MPI_REMOTE=0
export WIEN_GRANULARITY=1
export WIEN_MPIRUN="mpirun -np _NP_ -machinefile _HOSTS_
_EXEC_"
Do you have any idea while lapw1 does not start?
Many thanks in advance,
Martin Gmitra
Uni Regensburg
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