On 21/03/18 16:15, Hari Paudyal wrote:
Thank you for your response. The way you described (alat byte level) may
be appropriate for the experts, but for me, I am sorry, it is not
familiar. I tried your second suggestion instead to store the dvscf in
formatted file, but I meshed up. Could you please give me a direction
which file I need to change and how, to make dvscf formatted? It would
be great for the learner like me.
Hello,
I hardly have the time to do this. But to be honest doing it directly on
the files is much easier than it look, except for the bad spelling in my
message (I blame autocorrect).
Let's say you have 6 modes, and you run them in groups of 2.
Then in each directory you will have a dvscf file, you can check their
sizes with "ls -l"
In directory 1:
-rw-r--r-- 1 xx yy 442368 Jan 19 14:22 silicon.dvscf1
directory 2:
-rw-r--r-- 1 xx yy 884736 Jan 19 14:22 silicon.dvscf1
directory 3:
-rw-r--r-- 1 xx yy 1327104 Jan 19 14:22 silicon.dvscf1
Which means that each mode takes 1327104/6 = 221184 bytes
The size of each mode is 1327104/6 = 221184
The first file has 2 modes
The second file has 2 modes filled with zeros, then two actual modes
The third file has 4 modes filled with zeros, then two actual modes
You can use dd to recompose the file
dd bs=221184 count=2 if=FILE1 of=TOTAL
dd bs=221184 count=2 skip=2 seek=2 if=FILE2 of=TOTAL
dd bs=221184 count=2 skip=4 seek=4 if=FILE3 of=TOTAL
Where bs is the size of the mode in bytes (the size of the block that dd
will copy) and "count" is the number of blocks to copy.
I.e. copy 2 blocks of size 221184 from FILE1 to file TOTAL
Then copy 2 blocks of size 221184 from FILE2 to file TOTAL, bust skip
the first 2 blocks of both FILE2 and TOTAL
...
hth
Thank you for the time and consideration.
Hari Paudyal
SUNY Binghamton, USA
On Mon, Feb 26, 2018 at 4:37 AM, Lorenzo Paulatto <paul...@gmail.com
<mailto:paul...@gmail.com>> wrote:
Dear Hari,
There is no automatic way to do it, it quite simple in practice: you
can do it alat byte level, or from fortran. If your final file size
is N bytes and you have M modes you take the first N/M bytes from
the node that computed the first mode, and so on. The final file
size is the size of the file on the node that computed the last mode.
That said, it is a bit risky, and jt would be better to store the
dvscf in formatted file. However, I cannot spend my limited time on
this issue for the moment.
HTH
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On Feb 25, 2018 23:26, "Hari Paudyal" <hpaud...@binghamton.edu
<mailto:hpaud...@binghamton.edu>> wrote:
Dear experts,
Does anybody have an idea how to collect the dvscf files after
splitting the phonon jobs in different machines for different
representations/q-points using QE? The dynmat and patterns files
can be collected as described in the examples, but not the dvscf
one.I need a single dvscf file for one q-point so that it can be
used further in the EPW calculations. Your suggestions in this
regard will be highly appreciated.
Thank You,
Hari Paudyal
SUNY Binghamton, USA.
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