Refer to [1], I don't know if your particular Intel 2018.5.274 compiler
is causing that error, but you may want to try a different Intel
compiler version or a different compiler (e.g., gfortran, or oneAPI
[2,3]) if your able to do so.
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20884.html
[3]
https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html
On 3/26/2021 12:40 AM, Anupriya Nyayban wrote:
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" at the
first cycle.
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.
Here, the struct file for +10 is attached below.
On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban <mamani...@gmail.com
<mailto:mamani...@gmail.com>> wrote:
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, run_lapw -I -fc 10.0 -p for +10 and
found the following message at the first cycle:
"forrtl: severe (67): input statement requires too much data,
unit 10, file/case/./case.vector_1".
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?
On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban
<mamani...@gmail.com <mailto:mamani...@gmail.com>> wrote:
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 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.
On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban
<mamani...@gmail.com <mailto:mamani...@gmail.com>> wrote:
Dear experts and users,
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/intel
2018.5.274). 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%.
Looking forward for your suggestion.
If you need any additional information please let me know.
Thank you in advance.
--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
--
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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