Below, you mention you are using Intel 2018.5.274.
Don't know if it helps or not, but what is the file size of the
case.vector_1 for the failed case (+10) compared to the working ones
(-10, -5, 0, 5)?
There is this Intel post:
The "almost zero" can be ignored.
The "restart" is suspicious. Without more information it is impossible to
say more.
You are not providing enough for anyone to do more than guess.
On Sat, Mar 27, 2021 at 1:29 PM Anupriya Nyayban
wrote:
> Dear Prof. Marks, Fecher and Gavin
>
> ,Thanks a lot
Dear Prof. Marks, Fecher and Gavin
,Thanks a lot for your valuable additional comments and help!!
I have checked the dayfile and case.output2 file but am not able to find
any clue about why the program has been stopped in my case. I have attached
the dayfile below.
Yes, you are correct. P-1 is
EN2k users
Betreff: Re: [Wien] Error in parallel LAPW2
I took your file and initialized it, admittedly with a slightly different
mixer. I had no problems, so it is hard to guess what your problem is. You need
to look in *dayfile*, the output of the run (e.g. email if it was a remote job)
or similar.
I took your file and initialized it, admittedly with a slightly different
mixer. I had no problems, so it is hard to guess what your problem is. You
need to look in *dayfile*, the output of the run (e.g. email if it was a
remote job) or similar. Also look in the relevant case.output* for
something
Dear Prof. Blaha,
Previously, I have followed the steps as:
deleted the case.struct file
copied the struct file for +10 as case.struct
x dstart
run_lapw -I -fc 10.0 -p
And, I have got the message as "forrtl: severe (67): input statement
requires too much data, unit 10, file/case/./case.vector_1"
I don't know what you have done.
My suggestion:
Create a new directory, copy the +10 structfile into this directory (and
rename it to dirname.struct)
init -b -numk
run -p -fc 10
If this does not work, post this struct file.
Am 25.03.2021 um 08:04 schrieb Anupriya Nyayban:
Dear Prof.
Dear Prof. Blaha,
Thank you very much for the help!!
First, I have activated both min and run_lapw in optimize.job to find the
energy of the relaxed one, and could realize the serious mistake now.
Second, yes, the calculation crashes in the first cycle for +10.
Third, I have run x dstart,
Did you activate both lines (min... and run_lapw ...) ???
Why would one do this ?
Did the calculation for +10 crash in the first/second cycle, or much
later ?
Presumable you still have the +10 struct file set as current struct
file. Create a new start density using dstart and run again
Dear experts and users,
In addition to the above information, I want to mention that commands used
in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and
"run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
respectively. The energy versus volume graph (fitted
3-24 05:55, jayangani ranasinghe wrote:
>Date: Sun, 24 Mar 2019 05:55:54
>From: jayangani ranasinghe
>Reply-To: A Mailing list for WIEN2k users
>To: A Mailing list for WIEN2k users
>Subject: Re: [Wien] error in parallel lapw2
>
>Dear Dr. Tran
>
>Thank you very much for your
How did you run "x lapw1 -band -up -p" and so on?
Run Description 1
qsub my_script_all_commands.sh
- my_script_all_commands.sh is setup to create a .machines on
the fly [1] and contains all commands:
...
runsp_lapw
save_lapw -d NiOnoU
runsp_lapw
for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] error in parallel lapw2
Dear Dr. Tran
Thank you very much for your comment. I tried that. But I am still getting the
same error. I noticed from the interface that x lapwso needs -UP switch too.
However I tried as you said
Dear Dr. Tran
Thank you very much for your comment. I tried that. But I am still getting the
same error. I noticed from the interface that x lapwso needs -UP switch too.
However I tried as you said without UP switch also. Both the cases failed with
the same error. Below is what I have done.
Hi,
1st mistake: between lapw1 and lapw2 you need to execute lapwso:
x lapwso -orb -p
2nd mistake: do not use "-orb" for lapw1 (during a SO calculation,
the orb potential is included in lapwso and not in lapw1):
x lapw1 -band -up -p
x lapw1 -band -dn -p
FT
On Saturday 2019-03-23 17:58,
Are you using the NERSC cluster mentioned at:
http://www.nersc.gov/users/software/applications/materials-science/wien2k/
If so, I see:
Need Help?
Consulting and questions
https://help.nersc.gov
1-800-66-NERSC, option 3
or 510-486-8613 Monday - Friday 8-5 Pacific
It should be better to ask
Dear Gavin,
(updated)
I am writing on behalf of Ms. Bushra, as she is not able to reply for now,
with some test on the same cluster with wien2k version 17.1 and 18.2.
The actual error what she/me see is "/usr/common/nsg/bin/mpirun: Permission
denied" which may be solved by cluster admin only.
1. It looks like you are using WIEN2k 17.1. Some serious bugs were
found in that version [
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ]. Consider
installing and using WIEN2k 18.2 which has the fixes to it. Also, WIEN2k
18.2 can be patched according to previous mailing list posts [
Hi,
Does it occur everytime you start this job?
FT
On Saturday 2018-10-20 09:58, BUSHRA SABIR wrote:
Date: Sat, 20 Oct 2018 09:58:28
From: BUSHRA SABIR
Reply-To: A Mailing list for WIEN2k users
To: "wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] error in parallel lapw2
Dear Peter Blaha
You should check for ghoststate:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08960.html
You can try adjusting RMT or energy parameters:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09842.html
http://www.wien2k.at/reg_user/faq/qtlb.html
If starting
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