Hello Susanta,
set omp_lapw0:1 in .machines ONLY for the first cycle.
you can do calculate only one cycle by either by using the "-i 1" in
run_lapw or by using "touch .stop"
After running the first cycle you can set back omp_lapw0:8 in
.machines. Then it uses all 8 threads again and should not crash again.
Only the first cycle is senstive to omp threads more than one.he continiu
Do not forget to use the -NI flag in the continuing cycles to avoid that
the Broyden files are deleted.
Best regards,
Michael
Am 07.07.2025 um 10:58 schrieb susanta mohanta:
Dear Prof. Abo, I have set OMP_NUM_THREADS=1: and it's running without
problem. But by doing so, it is using only one core out of 8. As
mentioned by MIcheal, it only runs without error if one
sets omp_lapw0:1 in .machine file and always crashes if I increase
more than 1. Is there any solution to this problem? or else Should I
go to gfortran/gcc? I have not seen the benchmark timing of ifx and
gfortran in recent times. Is there a possible source of getting old
ifort ?
Thank you for your kind help. Waiting for your reply
with warm regards
Susanta
On Mon, Jul 7, 2025 at 1:45 PM Gavin Abo <[email protected]> wrote:
When you ran ./userconfig_lapw during installation, if you set
OMP_NUM_THREADS ≥ 2, a solution might be to set OMP_NUM_THREADS to
1. Unfortunately, there is a known lapw0 issue with using 2 or
more OMP_NUM_THREADS when compiling WIEN2k with the ifx compiler
at this time as mentioned in a previous post to this mailing list
at [1].
You could check your ~/.bashrc to see what you had
./userconfig_lapw generate there for OMP_NUM_THREADS.
For example, my ~/.bashrc file has a line with OMP_NUM_THREADS=1:
username@computername:~$ grep OMP_NUM_THREADS ~/.bashrc
if [ "$OMP_NUM_THREADS" = "" ]; then export OMP_NUM_THREADS=1; fi
So, if have a value other than 1, you could try editing ~/.bashrc
and change it to be OMP_NUM_THREADS=1.
If that doesn't remove the lapw0 error, there may be some other
runtime issue with the lapw0 compiled with ifx for your particular
computer system. In which case, you might have to use instead
other compilers (e.g., gfortran/gcc [2]) to get around the issue.
[1]
https://www.mail-archive.com/[email protected]/msg23752.html
[2]
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k24.1_Ubuntu24.04.1_Install_with_gfortran.pdf
Kind Regards,
Gavin
WIEN2k user
On 7/6/2025 7:58 PM, susanta mohanta wrote:
Dear sir, thank you for your reply. I could install without any
error but while running the test case lapw0.def failed,
what should I do?
With warm regards
Susanta
*Dr. Susanta Kumar Mohanta*
Assistant Professor in Physics
Dept. of Basic Sciences
Government College ofEngineering Kalahandi,
Bhwanipatna-766002, Odish
7328025509, 8249969717
On Mon, 7 Jul 2025, 01:40 Gavin Abo, <[email protected]> wrote:
Use of libxc can be optional. So, one solution, if you don't
plan to use any of the functionals from libxc, would be to
adjust your siteconfig settings to not use libxc.
Or:
libxc_mod.F(4): error #7002: Error in opening the compiled
module file. <- Message might indicate libxc was compiled
with a different set of compilers (e.g, gfortran and gcc)
instead of the same compilers as WIEN2k (i.e., the ifx and
icc that you mention) or it might be picking up different
version of the library installed somewhere on the system if
it was compiled differently for another program. So, you may
need to recompile libxc with ifx and icc.
Check INCLUDE paths. [XC_F03_LIB_M] <- Message indicates your
include path in siteconfig might not be correct. So, you may
need to fix the include paths to point to your libxc that was
compile with ifx and icc.
Kind Regards,
Gavin
WIEN2k user
On 7/6/2025 5:04 AM, susanta mohanta wrote:
Dear Professor Gavin Abo and wien2k users.
I am trying to install wien2k 24.1 version
with ifort=ifx and cc-icx (latest OneAPI,25.02 version);
with the documentation provided Prof. Abo; I could install
everything but having one issue in ./siteconfig
Compile time errors (if any) were:
SRC_lapw0/compile.msg:libxc_mod.F(4): error #7002: Error in
opening the compiled module file. Check INCLUDE paths.
[XC_F03_LIB_M]
SRC_lapw0/compile.msg:libxc_mod.F(9): error #6457: This
derived type name has not been declared. [XC_F03_FUNC_T]
SRC_lapw0/compile.msg:libxc_mod.F(10): error #6457: This
derived type name has not been declared. [XC_F03_FUNC_INFO_T]
SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This
name does not have a type, and must have an explicit type.
[XC_FUNC_X]
SRC_lapw0/compile.msg:libxc_mod.F(22): error #6404: This
name does not have a type, and must have an explicit type.
[XC_UNPOLARIZED]
SRC_lapw0/compile.msg:libxc_mod.F(23): error #6404: This
name does not have a type, and must have an explicit type.
[XC_FUNC_C]
SRC_lapw0/compile.msg:libxc_mod.F(25): error #6404: This
name does not have a type, and must have an explicit type.
[XC_POLARIZED]
SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This
name does not have a type, and must have an explicit type.
[XC_INFO_C]
SRC_lapw0/compile.msg:libxc_mod.F(38): error #6404: This
name does not have a type, and must have an explicit type.
[XC_F03_FUNC_GET_INFO]
SRC_lapw0/compile.msg:libxc_mod.F(39): error #6404: This
name does not have a type, and must have an explicit type.
[XC_INFO_X]
SRC_lapw0/compile.msg:libxc_mod.F(40): error #6404: This
name does not have a type, and must have an explicit type.
[XC_F03_FUNC_INFO_GET_FLAGS]
SRC_lapw0/compile.msg:make[1]: *** [Makefile:176:
libxc_mod.o] Error 1
SRC_lapw0/compile.msg:make: *** [Makefile:125: seq] Error 2
Any suggestion to get rid of this error is appreciable. I
apologize if this message is repated in mailing list as I
could not find reports like this.
with warm regards
Susanta
--
*Dr. Susanta Kumar Mohanta*
Assistant Professor in Physics
Dept. of Basic Sciences
Government College ofEngineering Kalahandi,
Bhwanipatna-766002, Odish
7328025509, 8249969717
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--
*Dr. Susanta Kumar Mohanta*
Assistant Professor in Physics
Dept. of Basic Sciences
Government College ofEngineering Kalahandi,
Bhwanipatna-766002, Odish
7328025509, 8249969717
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--
Dr. Michael Fechtelkord
Institut für Geologie, Mineralogie und Geophysik
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum
Phone: +49 (234) 32-24380
Fax: +49 (234) 32-04380
Email:[email protected]
Web
Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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