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<p>While I don't know the solution to that error, I can provide some
comments.</p>
<p>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.</p>
<p>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.</p>
<p>This problem might not be new. It may have started with about
the 15.x Intel compilers:</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html</a></p>
<p>Then, the problems seem to have continued up to the latest 2018
compilers:</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html</a><br>
</p>
<p>As has been mentioned before, Intel may be breaking older file IO
code to to improve its compliance with more recent <br>
Fortran specifications:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html</a><br>
</p>
<p>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:</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16802.html</a></p>
<p>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:</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17049.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17049.html</a><br>
</p>
<div class="moz-cite-prefix">On 4/12/2018 6:36 AM, Matthew D Redell
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAB6mGWO6J2GtpKgcD8-9A+XL5xQYZZ7PuSp2-LSN4SeVG0ukBg@mail.gmail.com">
<div dir="ltr">
<div>
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<div>
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<div>
<div>
<div>Hello,<br>
<br>
</div>
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:<br>
<br>
forrtl: severe (39): error during read, unit 10,
file WIEN2k/stoso/./stoso.vectorsoup<br>
Image PC
Routine Line Source <br>
lapw2c 000000000048563E
Unknown Unknown Unknown<br>
lapw2c 00000000004AC3FF
Unknown Unknown Unknown<br>
lapw2c 00000000004A9527
Unknown Unknown Unknown<br>
lapw2c 000000000046B579
read_vec_ 164 read_vec_tmp_.F<br>
lapw2c 00000000004452A6
l2main_ 663 l2main_tmp_.F<br>
lapw2c 000000000045E920
MAIN__ 718 lapw2_tmp_.F<br>
lapw2c 00000000004036DE
Unknown Unknown Unknown<br>
<a href="http://libc-2.17.so" moz-do-not-send="true">libc-2.17.so</a>
00002B504C7C0C05 __libc_start_main Unknown
Unknown<br>
lapw2c 00000000004035E9
Unknown Unknown Unknown<br>
<br>
> stop error<br>
</div>
<div><br>
</div>
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.<br>
<br>
</div>
My Structure file:<br>
<br>
<br>
MULT= 2 ISPLIT= 8<br>
-36: X=0.60000000 Y=0.80000000 Z=0.06708528<br>
O 24 NPT= 781 R0=.000100000 RMT= 1.74000
Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -37: X=0.40000000 Y=0.20000000 Z=0.33542639<br>
MULT= 2 ISPLIT= 8<br>
-37: X=0.60000000 Y=0.80000000 Z=0.33542639<br>
O 25 NPT= 781 R0=.000100000 RMT= 1.74000
Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -38: X=0.80000000 Y=0.40000000 Z=0.06708528<br>
MULT= 2 ISPLIT= 8<br>
-38: X=0.20000000 Y=0.60000000 Z=0.06708528<br>
O 26 NPT= 781 R0=.000100000 RMT= 1.74000
Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -39: X=0.80000000 Y=0.40000000 Z=0.33542639<br>
MULT= 2 ISPLIT= 8<br>
-39: X=0.20000000 Y=0.60000000 Z=0.33542639<br>
O 27 NPT= 781 R0=.000100000 RMT= 1.74000
Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -40: X=0.00000000 Y=0.00000000 Z=0.06708528<br>
MULT= 1 ISPLIT= 8<br>
O 28 NPT= 781 R0=.000100000 RMT= 1.74000
Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -41: X=0.00000000 Y=0.00000000 Z=0.33542639<br>
MULT= 1 ISPLIT= 8<br>
O 29 NPT= 781 R0=.000100000 RMT= 1.74000
Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -42: X=0.40000000 Y=0.20000000 Z=0.20125583<br>
MULT= 2 ISPLIT= 8<br>
-42: X=0.60000000 Y=0.80000000 Z=0.20125583<br>
O 30 NPT= 781 R0=.000100000 RMT= 1.74000
Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -43: X=0.80000000 Y=0.40000000 Z=0.20125583<br>
MULT= 2 ISPLIT= 8<br>
-43: X=0.20000000 Y=0.60000000 Z=0.20125583<br>
O 31 NPT= 781 R0=.000100000 RMT= 1.74000
Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -44: X=0.00000000 Y=0.00000000 Z=0.20125583<br>
MULT= 1 ISPLIT= 8<br>
O 32 NPT= 781 R0=.000100000 RMT= 1.74000
Z: 8.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -45: X=0.70000000 Y=0.10000000 Z=0.06708528<br>
MULT= 2 ISPLIT= 8<br>
-45: X=0.30000000 Y=0.90000000 Z=0.06708528<br>
Sr1 NPT= 781 R0=.000010000 RMT= 2.50000 Z:
38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -46: X=0.70000000 Y=0.10000000 Z=0.33542639<br>
MULT= 2 ISPLIT= 8<br>
-46: X=0.30000000 Y=0.90000000 Z=0.33542639<br>
Sr2 NPT= 781 R0=.000010000 RMT= 2.50000 Z:
38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -47: X=0.90000000 Y=0.70000000 Z=0.06708528<br>
MULT= 2 ISPLIT= 8<br>
-47: X=0.10000000 Y=0.30000000 Z=0.06708528<br>
Sr3 NPT= 781 R0=.000010000 RMT= 2.50000 Z:
38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -48: X=0.90000000 Y=0.70000000 Z=0.33542639<br>
MULT= 2 ISPLIT= 8<br>
-48: X=0.10000000 Y=0.30000000 Z=0.33542639<br>
Sr4 NPT= 781 R0=.000010000 RMT= 2.50000 Z:
38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -49: X=0.50000000 Y=0.50000000 Z=0.06708528<br>
MULT= 1 ISPLIT= 8<br>
Sr5 NPT= 781 R0=.000010000 RMT= 2.50000 Z:
38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -50: X=0.50000000 Y=0.50000000 Z=0.33542639<br>
MULT= 1 ISPLIT= 8<br>
Sr6 NPT= 781 R0=.000010000 RMT= 2.50000 Z:
38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -51: X=0.70000000 Y=0.10000000 Z=0.20125583<br>
MULT= 2 ISPLIT= 8<br>
-51: X=0.30000000 Y=0.90000000 Z=0.20125583<br>
Sr7 NPT= 781 R0=.000010000 RMT= 2.50000 Z:
38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -52: X=0.90000000 Y=0.70000000 Z=0.20125583<br>
MULT= 2 ISPLIT= 8<br>
-52: X=0.10000000 Y=0.30000000 Z=0.20125583<br>
Sr8 NPT= 781 R0=.000010000 RMT= 2.50000 Z:
38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -53: X=0.50000000 Y=0.50000000 Z=0.20125583<br>
MULT= 1 ISPLIT= 8<br>
Sr9 NPT= 781 R0=.000010000 RMT= 2.50000 Z:
38.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
2 NUMBER OF SYMMETRY OPERATIONS<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
1 A 1 so. oper. type orig. index<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0 1 0.00000000<br>
2 A 2<br>
~ <br>
<br>
<br>
<br>
</div>
Many Thanks in advance!<br>
<br>
</div>
Matt Redell<br>
</div>
Graduate Assistant<br>
</div>
Binghamton University Dept. of Phys.<br>
</div>
</blockquote>
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