thank you, Peter and Pavel, for the clarifications.
On Thu, 12 Dec 2019 at 14:06, Pavel Ondračka
wrote:
> I concur.
>
> In general for the serial test case on modern CPU (avx2 instructions)
> your runtime should be around or below 30seconds for single thread.
>
> However as this is almost 10
I concur.
In general for the serial test case on modern CPU (avx2 instructions)
your runtime should be around or below 30seconds for single thread.
However as this is almost 10 years old mobile CPU with just avx
instructions the total runtime of slightly above 1 minute is expected.
Regarding
It is perfectly ok for your hardware.
The cpu time is not so important for you, what counts is the WALL-time
(this is the time it really takes until it finishes).
You can see that Hamilt parallelizes fairly well (3.7 vs. 12.3 seconds /
speedup factor 3.3), HNS is not so good (3.8 vs. 8.8 s /
I'm neither a PBS or csh expert but to me it looks like you are
spawning just a single kpoint job for each node and also for the lapw0
just a single process per node.
If you run just a single k-point job at the node and there is still not
enough memory than you probably need MPI. Or maybe the
Yes, this is probably the problem. EF is "manually" increased to process
in some other programs also states which are above EF (but have a small
occupancy in such broadening methods). This increase is done internally
for Gauss and TETRA (0.5), but for TEMP the printed EF has it variable
Hi everybody:
I just finished updating my wien2k installation to 19.1 with openMP support
(linux (4.19.88), gfortran (9.2.0), openblas-lapack-openmp (0.3.7), fftw3
(3.3.8), libxc (4.3.4)), and patches from "
https://github.com/gsabo/WIEN2k-Patches;.
I intend to use it for relatively small cases
Dear Sir,
Hyper-threading is disabled (just checked with facility expert).
So 12 physical cores per node (intel xeon nehalem based arch.). Available
Memory 4gb/core (48gb/node).
Lapw1 stops with error "insufficient virtual memory". So i thought
better to use 36 cores for 24k
Hi,
do you have hyperthreading or not (in other words does this number of
12 already mean there are 6 physical CPUs and 12 virtuals, or 12
physical)? This would influence the advice maybe a bit...
Otherwise you need to experiment, the optimal setting is heavily
dependent on your specific CPU,
Hi,
This is related to no. of k-points which we provide during the
initilization. No. of k-gen points given ; 120 with shifted mesh. Irr.
k-points : 24k points. Running job on 3 nodes (12 x3 processors, 48 gb x 3
Ram). Job running on 24 processors only (with granularity: 1, extrafine:1
in
a) Don't confuse a thread and a CPU (e.g. with multiple processor
cores):
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18964.html
b) I suggest you search the mailing list archive, there is probably many
good examples that have been posted in the past. For example, one of
10 matches
Mail list logo
