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<p>Below, you mention you are using Intel 2018.5.274.<br>
</p>
<p>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)?</p>
<p>There is this Intel post:<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://community.intel.com/t5/Intel-Fortran-Compiler/IO-error-67-input-statement-requires-too-much-data/td-p/1151117?profile.language=en">https://community.intel.com/t5/Intel-Fortran-Compiler/IO-error-67-input-statement-requires-too-much-data/td-p/1151117?profile.language=en</a><br>
</p>
<p>It seems to suggest that with Intel 2018 (18.x) versions there
was no problems with small files, but then the "input statement
requires too much data" error would happen with larger file
sizes. There responding post hints a bug maybe not being fixed
until the Intel 2019 (19.x) compilers with 19.0.2 being mentioned
in particular.<br>
</p>
<div class="moz-cite-prefix">On 3/27/2021 12:29 PM, Anupriya Nyayban
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAA3WfUh0GwK=W3TWe5t0nktpjc3XZnPzKN-WfCSVG51yCyH23Q@mail.gmail.com">
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<div dir="ltr">
<div>Dear Prof. Marks, Fecher and Gavin<br>
</div>
<div><br>
</div>
<div>,Thanks a lot for your valuable additional comments and
help!!</div>
<div><br>
</div>
<div>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. <br>
</div>
<div><br>
</div>
<div>Yes, you are correct. P-1 is obtained over some refinements
on lower symmetry (P). I will surely consider this aspect and
recalculate it. <br>
</div>
<div><br>
</div>
<div>I have checked the scf files for -10, -5 , 0 and +5.
Several warnings can be found (for e.g.):</div>
<div>warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted energy
by 0.01 down to 0.3583.</div>
<div>warning: error in reading files restarted (after the
convergence of the difference in charges is done, I am
wondering why this warning is!).</div>
<div>ENE: warning total energy (even this can be seen in the
last few cycles for -10 and -5 wheras for +5 , error in
reading files can be found without the total energy warning).</div>
<div><br>
</div>
<div>Still, I am worried why the calculation has been stopped
for my case only.</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sat, 27 Mar 2021 at 21:13,
Anupriya Nyayban <<a href="mailto:mamaniphy@gmail.com"
target="_blank" moz-do-not-send="true">mamaniphy@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>Dear Prof. Marks, Fecher and Gavin<br>
</div>
<div><br>
</div>
<div>,Thanks a lot for your valuable additional comments and
help!!</div>
<div><br>
</div>
<div>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 these two files below.
<br>
</div>
<div><br>
</div>
<div>Yes, you are correct. P-1 is obtained over some
refinements on lower symmetry (P). I will surely consider
this aspect and recalculate it. <br>
</div>
<div><br>
</div>
<div>I have checked the scf files for -10, -5 , 0 and +5.
Several warnings can be found (for e.g.):</div>
<div>warn: P(J, JATOM) almost zero (-0.975E-0.3) shifted
energy by 0.01 down to 0.3583.</div>
<div>warning: error in reading files restarted (after the
convergence of the difference in charges is done, I am
wondering why this warning is!).</div>
<div>ENE: warning total energy (even this can be seen in the
last few cycles for -10 and -5 wheras for +5 , error in
reading files can be found without the total energy
warning).</div>
<div><br>
</div>
<div>Still, I am worried why the calculation has been
stopped for my case only.<br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 26 Mar 2021 at
12:10, Anupriya Nyayban <<a
href="mailto:mamaniphy@gmail.com" target="_blank"
moz-do-not-send="true">mamaniphy@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div dir="ltr">
<div>Dear Prof. Blaha,</div>
<div><br>
</div>
<div>Previously, I have followed the steps as:</div>
<div>deleted the case.struct file</div>
<div>copied the struct file for +10 as case.struct</div>
<div>x dstart</div>
<div>run_lapw -I -fc 10.0 -p</div>
<div>And, I have got the message as "forrtl: severe
(67): input statement requires too much data, unit
10, file/case/./case.vector_1" at the first cycle.</div>
<div><br>
</div>
<div>Now, I have created a new case directory and
saved the +10.struct as case.struct. Initialization
has been done with RKmax = 7.0 and Kmesh = 150. The
same message could be seen at the beginning when
""run_lapw -p -fc 10.0" has been executed. <br>
</div>
<div><br>
</div>
<div>Here, the struct file for +10 is attached below.</div>
<div><br>
</div>
<div><br>
</div>
<div>
<pre style="margin:0em">
</pre>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 25 Mar 2021
at 12:34, Anupriya Nyayban <<a
href="mailto:mamaniphy@gmail.com" target="_blank"
moz-do-not-send="true">mamaniphy@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px
0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>Dear Prof. Blaha,</div>
<div><br>
</div>
<div><br>
</div>
<div>Thank you very much for the help!!</div>
<div><br>
</div>
<div>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. <br>
</div>
<div><br>
</div>
<div>Second, yes, the calculation crashes in the
first cycle for +10.</div>
<div><br>
</div>
<div>Third, I have run x dstart, run_lapw -I -fc
10.0 -p for +10 and found the following message
at the first cycle:</div>
<div> "forrtl: severe (67): input statement
requires too much data, unit 10,
file/case/./case.vector_1". <br>
</div>
<div><br>
</div>
<div>May I find the volume optimization with a
smaller RKmax value to avoid the large data
error and later I can have scf with the
optimized lattice parameters. converged RKmax
and Kmesh?<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Wed, 24 Mar
2021 at 17:42, Anupriya Nyayban <<a
href="mailto:mamaniphy@gmail.com"
target="_blank" moz-do-not-send="true">mamaniphy@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px
0px 0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>Dear experts and users,</div>
<div><br>
</div>
<div>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 to Murnaghan equation
of state) looks very different from the
usual. I am not getting any idea why lapw2
crashes (error in paralle lapw2 is shown in
lapw2.error) for +10% of change in volume. I
need your valuable suggestions to proceed
with the calculation.</div>
<div><br>
</div>
<div> <br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 19
Mar 2021 at 00:39, Anupriya Nyayban <<a
href="mailto:mamaniphy@gmail.com"
target="_blank" moz-do-not-send="true">mamaniphy@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote"
style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>Dear experts and users,</div>
<div><br>
</div>
<div>I was calculating the volume
optimization in parallel (with 8 cores)
of an orthorhombic 2*2*1 supercell
having 80 atoms (in the supercell) in a
HPC (Processor: dual socket 18 core per
socket intel skylake processor, RAM: 96
GB ECC DDR4 2133 MHz RAM in balanced
configuration, Operating system:
CentOS-7.3, using compiler/<font
color="#ff0000">intel 2018.5.274</font>).
The changes in volume were set to -10,
-5, 0, 5, 10 (in %). I could find error
only in lapw2.erro which states "error
in parallel lapw2". The scf calculations
have been completed for the volume
changes of -10, -5, 0, 5%.</div>
<div><br>
</div>
<div>Looking forward for your suggestion. </div>
<div>If you need any additional
information please let me know.</div>
<div><br>
</div>
<div>Thank you in advance.<br>
</div>
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<br>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
</div>
</div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:CAA3WfUh0GwK=W3TWe5t0nktpjc3XZnPzKN-WfCSVG51yCyH23Q@mail.gmail.com"></blockquote>
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