Hi,
Yes, we had have recently also such a problem. It comes from slow disk I/O.
A fie like /tmp/.tmp2.mpolak.50255
is a temporary file created by lapw2para and is used when we modify the
lapw2_xx.def files by a couple of sed commands.
Because of this I've reduced the sed commands in my version of
lapw2para. Unfortunately, I cannot post the script because it will not
be compatible with your WIEN2k version, but I can tell you what we did
and since then these errors did not show up anymore.
Please identify the following lines in your lapw2para and modify it like
shown below:
...
#creating def files
set i = 1
while ($i <= $maxproc)
# if ($debug > 0) echo -n "$i "
cp $def.def $tmp_dir/.tmp.$user.$$
#subsituting in files:
cat <<theend >$tmp_dir/.script.$user.$$
s/vectorso$dnup/&_$i/w $tmp_dir/.mist.$user.$$
s/vectorso$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/vectordum$dnup/&_$i/w $tmp_dir/.mist.$user.$$
s/vectordum$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/vector$dnup'/vector${dnup}_$i'/w $tmp_dir/.mist.$user.$$
s/vector$updn'/vector${updn}_$i'/w $tmp_dir/.mist.$user.$$
s/energyso$dnup/&_$i/w $tmp_dir/.mist.$user.$$
s/energyso$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/energydum/&_$i/w $tmp_dir/.mist.$user.$$
s/energy$dnup'/energy${dnup}_$i'/w $tmp_dir/.mist.$user.$$
s/energy$updn'/energy${updn}_$i'/w $tmp_dir/.mist.$user.$$
s/\(weigh$dnup\)'/\1_$i'/w $tmp_dir/.mist.$user.$$
s/\(weigh$updn\)'/\1_$i'/w $tmp_dir/.mist.$user.$$
s/\(weightaverso$updn\)'/\1_$i'/w $tmp_dir/.mist.$user.$$
s/normso$dnup/&_$i/w $tmp_dir/.mist.$user.$$
s/normso$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/output2${updn}$eece/&_$i/w $tmp_dir/.mist.$user.$$
s/clmval${updn}$eece/&_$i/w $tmp_dir/.mist.$user.$$
s/vrespval$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/dmat$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/scf2$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/help$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/almblm$updn/&_$i/w $tmp_dir/.mist.$user.$$
theend
sed -f $tmp_dir/.script.$user.$$ $tmp_dir/.tmp.$user.$$ >
$tmp_dir/.tmp1.$user.$$
mv $tmp_dir/.tmp1.$user.$$ "$def"_$i.def
# sed "s/vector_${i}dn_$i/vectordn_$i/"
$tmp_dir/.tmp1.$user.$$>$tmp_dir/.tmp2.$user.$$
# sed "s/vector_${i}up_$i/vectorup_$i/"
$tmp_dir/.tmp2.$user.$$>$tmp_dir/.tmp1.$user.$$
# sed "s/vector_${i}so_$i/vectorso_$i/"
$tmp_dir/.tmp1.$user.$$>$tmp_dir/.tmp2.$user.$$
# sed "s/energy_${i}up_$i/energyup_$i/"
$tmp_dir/.tmp2.$user.$$>$tmp_dir/.tmp1.$user.$$
# sed "s/energy_${i}dn_$i/energydn_$i/"
$tmp_dir/.tmp1.$user.$$>$tmp_dir/.tmp2.$user.$$
# sed "s/energy_${i}so_$i/energyso_$i/"
$tmp_dir/.tmp2.$user.$$>$tmp_dir/.tmp1.$user.$$
# sed "s/energyso_${i}dn_$i/energysodn_${i}/"
$tmp_dir/.tmp1.$user.$$>$tmp_dir/.tmp2.$user.$$
# sed "s/energy_${i}dum_$i/energydum_$i/"
$tmp_dir/.tmp2.$user.$$>$tmp_dir/.tmp1.$user.$$
# sed "s/vector_${i}so_${i}dn_$i/vectorsodn_$i/"
$tmp_dir/.tmp1.$user.$$>$tmp_dir/.tmp2.$user.$$
# sed "s/vector_${i}dum_${i}dn_$i/vectordumdn_$i/"
$tmp_dir/.tmp2.$user.$$>"$def"_$i.def
@ i ++
end
As you can see, all these additional sed commands are now commented,
since after the modifications of the .script.xx file they are not needed
anymore.
On 03/08/2016 03:44 PM, Maciej Polak wrote:
Dear WIEN2k users and developers,
I encountered a very strange problem. Sometimes (50/50 chance), the
calculations using just k-parallel will not finish. This exact same case, when
submitted again (it sometime takes more tries) finishes with no problem.
Sometimes it crashes after a few iterations, sometimes after a hundred or more,
and sometimes it just finishes successfully.
This is what I get in the output:
sed: can't read /tmp/.tmp2.mpolak.50255: No such file or directory
cp: cannot stat `.in.tmp': No such file or directory
There is also an error in stderr:
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 20, file
/lustre/scratch/tmp/pbs.1275300.achilles/MoS2_LDA/fort.20
Image PC Routine Line Source
lapw2 00000000004B3E37 Unknown Unknown Unknown
lapw2 00000000004D5BE0 Unknown Unknown Unknown
lapw2 000000000048140D MAIN__ 155 lapw2_tmp_.F
lapw2 0000000000403F0E Unknown Unknown Unknown
libc.so.6 00002B1F2CD53D5D Unknown Unknown Unknown
lapw2 0000000000403E19 Unknown Unknown Unknown
Do you have any idea what may be the cause of this? Running on just one CPU is
always fine. There is certainly no error in my input file, because after a few
tries this exact same case will eventually finish correctly.
Thank you for your help
Maciej Polak
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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