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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