No, your Linux is probably ok.
I guess you made an error during siteconfig_lapw when installing wien2k.
Please check $WIENROOT/parallel_options.
Most likely use_remote=0, which is for a single shared memory machine.
Set it to 1.
PS: Test the timing with just 4 parallel jobs per node. I expect this is
faster than using 8.
Am 01.10.2016 um 15:19 schrieb John Rundgren:
On 09/30/2016 09:44 AM, Peter Blaha wrote:
Parallelization has always its limits and you need to do it
"sensible". In general it is NOT true, that more cores always mean
faster execution, but it could even slow down the calculations
dramatically.
a) Hardware: You say your computers have "8 threads". Do you mean they
have really 8 cores (like some Xeons), or are these 4 core machines
with hyperthreading. In the latter case 8 parallel jobs are useless,
as hyperthreading provides only a logical core, but not a "real" one.
In addition, it is well known that modern multi-core cpus are very
often "memory-bound", this means, their memory bus is too slow to
saturate all cores simultaneously. Thus it is often "natural" that a N
core job is NOT N times as fast as a single core job.
Another factor is disk I/O, which on some systems can become VERY slow
(over the network or on a single node) the more jobs are running.
b) Software: There is a "multithreading" option with Intel, and
setting OMP_NUM_THREAD=2 makes lapw1 nearly twice as fast as
OMP_NUM_THREAD=1. Of course, when using this, you should reduce the
number of parallel jobs by 2. Check with "top" your cpu usage. When
you see "200 %" for an lapw1 process, it is this multithreading.
lapw1para: it starts the parallel processes with some "DELAY",
otherwise this leads to problems on some systems. If for instance
DELAY=1, it means that spanning 16 lapw1 will take at least 16
seconds. If your testcase runs only for 2 seconds/lapw1, you can
imagine that you will not get any speedup, but a drastic slowdown. If
it runs for 5 min, the 16 seconds are negligible and you should see a
speedup from 5 to 2.5 min (provided you have enough k-points !, check
with "testpara").
It is always good, if you can "watch" your parallel job on the two
nodes with "top" (in two different windows). You should see how they
start, how they run (do the get nearly 100 or 200% of the cores most
of the time), and how they stop (nearly same time, or very unbalanced) ?
On 09/28/2016 03:21 PM, John Rundgren wrote:
Dear W2k team,
On my desk are two identical computers alpha and beta of 8 threads each.
How is .machines set up such that k-point parallelization goes twice as
fast using alpha & beta compared with using single alpha?
Unfortunately, my testing UG 5.5.4 responds with error diagnostics.
When I try the following .machines with and without #,
1:alpha
#1:beta
1:alpha
#1:beta
1:alpha
#1:beta
1:alpha
#1:beta
1:alpha
#1:beta
1:alpha
#1:beta
1:alpha
#1:beta
1:alpha
#1:beta
granularity:1
extrafine:1
computing time comes out similar in both cases. I would like to see
sixteen threads executing twice as fast as eight.
Regards,
John Rundgren KTH
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Dear Peter,
Thanks for your comments on the use of several computers. A simple
reason to my failure seems to be that my Linux set-up is defective.
My computers are,
homer = Xenon E3-1270 v3 @ 3.50GHz, 4 cpus and 8 threads,
odysvs = i7-3770 3.40GHz, 4 cpus and 8 threads,
homer being the main computer.
When the following .machines files,
1:homer
1:homer
1:homer
1:homer
1:homer
1:homer
1:homer
1:homer
granularity:1
extrafine:1
and
1:odysvs
1:odysvs
1:odysvs
1:odysvs
1:odysvs
1:odysvs
1:odysvs
1:odysvs
granularity:1
extrafine:1
are used separately as input to homer, the execution takes place in
homer. In both cases the System Monitor of odysvs is idle, although in
the second case the dayfile refers to odysvs.
The following ssh commands were made beforehand,
homer> ssh-keygen -t rsa
homer> ssh-copy-id odysvs,
test,
homer> ssh odysvs pwd > /home/jru, without password.
Any computer mentioned in .machines seems to be treated as "localhost".
Does this test give a clue to what fails?
Regards, John
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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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