[Wien] LAPW2 error with spin orbit coupling
Gavin Abo
gsabo at crimson.ua.edu
Fri Apr 13 04:36:06 CEST 2018
While I don't know the solution to that error, I can provide some comments.
If I remember correctly, I think the "error during read" means one of
two things. Either the stoso.vectorsoup was partially written in the
previous scf step or the stoso.vectorsoup was fully written but the
lapw2 read function is unable to read it.
With the recent compilers, like the 2017 you are using, I believe it
'might' be typically the later case that is occurring. It also may be
that this sporadic error occurs more often with very large size files.
So perhaps the TiC exercise runs fine but a large supercell calculation
crashes as an example. If you check the file sizes of your calculation
without spin orbit coupling (sto.vectorup) and with it
(stoso.vectorsoup), how do they compare? If stoso.vectorsoup is much
larger, maybe it can help explain why the calculation without spin orbit
coupling works fine.
This problem might not be new. It may have started with about the 15.x
Intel compilers:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html
Then, the problems seem to have continued up to the latest 2018 compilers:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html
As has been mentioned before, Intel may be breaking older file IO code
to to improve its compliance with more recent
Fortran specifications:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html
If you haven't already done so, you may want to try compiling with
-assume nobuffered_io to see if it removes the error or not:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html
If you are not using the fixed files for lapw2 (i.e., addtinv.f,
l2main.F, timeinv1.f), you might also want to try and see if they might
resolve the error or not:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17049.html
On 4/12/2018 6:36 AM, Matthew D Redell wrote:
> Hello,
>
> I am currently trying to run a calculation in WIEN2k v17.1 on CentOS7
> with Intel Parallel Studio XE 2017.6.064. I have been studying
> supercell structures of SrTi O3 with oxygen vacancies on the surface.
> I am able to run the calculation without spin orbit coupling just
> fine, but when I go to include the spin orbit coupling, I receive the
> following error:
>
> forrtl: severe (39): error during read, unit 10, file
> WIEN2k/stoso/./stoso.vectorsoup
> Image PC Routine Line Source
> lapw2c 000000000048563E Unknown Unknown Unknown
> lapw2c 00000000004AC3FF Unknown Unknown Unknown
> lapw2c 00000000004A9527 Unknown Unknown Unknown
> lapw2c 000000000046B579 read_vec_ 164
> read_vec_tmp_.F
> lapw2c 00000000004452A6 l2main_ 663
> l2main_tmp_.F
> lapw2c 000000000045E920 MAIN__ 718
> lapw2_tmp_.F
> lapw2c 00000000004036DE Unknown Unknown Unknown
> libc-2.17.so <http://libc-2.17.so> 00002B504C7C0C05
> __libc_start_main Unknown Unknown
> lapw2c 00000000004035E9 Unknown Unknown Unknown
>
> > stop error
>
> This error occurs whether I am running in parallel mode or in single
> mode and does not occur for structure without oxygen vacancies. I have
> tried to track down the error in SRC_lapw2, but to no avail. If there
> are any suggestions on how to correct this issue, it would be greatly
> appreciated.
>
> My Structure file:
>
>
> MULT= 2 ISPLIT= 8
> -36: X=0.60000000 Y=0.80000000 Z=0.06708528
> O 24 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -37: X=0.40000000 Y=0.20000000 Z=0.33542639
> MULT= 2 ISPLIT= 8
> -37: X=0.60000000 Y=0.80000000 Z=0.33542639
> O 25 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -38: X=0.80000000 Y=0.40000000 Z=0.06708528
> MULT= 2 ISPLIT= 8
> -38: X=0.20000000 Y=0.60000000 Z=0.06708528
> O 26 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -39: X=0.80000000 Y=0.40000000 Z=0.33542639
> MULT= 2 ISPLIT= 8
> -39: X=0.20000000 Y=0.60000000 Z=0.33542639
> O 27 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -40: X=0.00000000 Y=0.00000000 Z=0.06708528
> MULT= 1 ISPLIT= 8
> O 28 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -41: X=0.00000000 Y=0.00000000 Z=0.33542639
> MULT= 1 ISPLIT= 8
> O 29 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -42: X=0.40000000 Y=0.20000000 Z=0.20125583
> MULT= 2 ISPLIT= 8
> -42: X=0.60000000 Y=0.80000000 Z=0.20125583
> O 30 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -43: X=0.80000000 Y=0.40000000 Z=0.20125583
> MULT= 2 ISPLIT= 8
> -43: X=0.20000000 Y=0.60000000 Z=0.20125583
> O 31 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -44: X=0.00000000 Y=0.00000000 Z=0.20125583
> MULT= 1 ISPLIT= 8
> O 32 NPT= 781 R0=.000100000 RMT= 1.74000 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -45: X=0.70000000 Y=0.10000000 Z=0.06708528
> MULT= 2 ISPLIT= 8
> -45: X=0.30000000 Y=0.90000000 Z=0.06708528
> Sr1 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -46: X=0.70000000 Y=0.10000000 Z=0.33542639
> MULT= 2 ISPLIT= 8
> -46: X=0.30000000 Y=0.90000000 Z=0.33542639
> Sr2 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -47: X=0.90000000 Y=0.70000000 Z=0.06708528
> MULT= 2 ISPLIT= 8
> -47: X=0.10000000 Y=0.30000000 Z=0.06708528
> Sr3 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -48: X=0.90000000 Y=0.70000000 Z=0.33542639
> MULT= 2 ISPLIT= 8
> -48: X=0.10000000 Y=0.30000000 Z=0.33542639
> Sr4 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -49: X=0.50000000 Y=0.50000000 Z=0.06708528
> MULT= 1 ISPLIT= 8
> Sr5 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -50: X=0.50000000 Y=0.50000000 Z=0.33542639
> MULT= 1 ISPLIT= 8
> Sr6 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -51: X=0.70000000 Y=0.10000000 Z=0.20125583
> MULT= 2 ISPLIT= 8
> -51: X=0.30000000 Y=0.90000000 Z=0.20125583
> Sr7 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -52: X=0.90000000 Y=0.70000000 Z=0.20125583
> MULT= 2 ISPLIT= 8
> -52: X=0.10000000 Y=0.30000000 Z=0.20125583
> Sr8 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -53: X=0.50000000 Y=0.50000000 Z=0.20125583
> MULT= 1 ISPLIT= 8
> Sr9 NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 2 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1 A 1 so. oper. type orig. index
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 2 A 2
> ~
>
>
>
> Many Thanks in advance!
>
> Matt Redell
> Graduate Assistant
> Binghamton University Dept. of Phys.
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