Of course, when you loaded some modules while wien2k was installed
(compiled), you also need to load these modules when you USE wien2k.
It is a "feature" of most supercomputers, that they have installed many
different software products, but they are not usable for you. However,
using the module load xxx command, you make them available for you.
---------------
The lapw2 error is a known (and solved) bug with gfortran and
wien2k_19. It does not happen with ifort (which I would recommend anyway).
Either apply the fixes (check the previous mailing list postings and
apply the fixes from Gavin Abo).
Or (recommended): install WIEN2k_21, where this problem has been solved.
Regards
Am 20.05.2021 um 18:54 schrieb Xudong Huai:
Thanks for your reply. I apologize for this missing information.
I thought these modules should be loaded automatically when installed
properly, that's why I assumed that there is a problem with the
additional library.
As for the first problem, if the modules are not loaded manually:
next is dstart
dstart-p > & .mist(15:18:36)\n stop error \n
[xhuai@node1643 TiC_Test_20]$
[xhuai@node1643 TiC_Test_20]$ run_lapw
/zfs/trangroup/WIEN2k/lapw0: error while loading shared libraries:
libfftw3.so.3: cannot open shared object file: No such file or directory
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
stop error
After the modules are loaded:
next is dstart
dstart-p > & .mist(23:47:32)running dstart in single mode
STOP DSTART ENDS
3.320u 0.021s 0:00.36 927.7%0+0k 59320+392io 4pf+0w
-----> check inTiC_Test_24.outputdif gmax > gmin, normalization
xhuai: Command not found.
-----> new TiC_Test_24.in0 generated
-----> do you want to perform a spinpolarized calculation ? (n/y)
n
init_lapw finished ok
The second problem is, after the init_lapw finished,
[xhuai@node1657 TiC_Test_24]$ run_lapw
STOPLAPW0 END
STOPLAPW1 END
STOP LAPW2 - Error. Check file lapw2.error
stop error
[xhuai@node1657 TiC_Test_24]$ module list
Currently Loaded Modules:
1) openblas/0.3.10-gcc/8.3.12) fftw/3.3.8-gcc/8.3.1-nompi
[xhuai@node1657 TiC_Test_24]$ cat lapw2.error
'LAPW2' - can't open unit: 15
'LAPW2' - filename: TiC_Test_24.tmp
'LAPW2' -status: scratchform: unformatted
Please let me know if any other information is needed.
On Thu, May 20, 2021 at 12:26 PM Laurence Marks
<laurence.ma...@gmail.com <mailto:laurence.ma...@gmail.com>> wrote:
You have not provided enough information for anyone to do more than
make a wild guess!
If there are issues with libraries, that is an issue with either or
both what you have in LD_LIBRARY_PATH and the modules. There is no
magic about Wien2k that is needed beyond standard -- which does not
answer anything.
If it is library, please provide the error message and/or use ldd to
look at the executables.
On Thu, May 20, 2021 at 11:18 AM Xudong Huai <xh...@g.clemson.edu
<mailto:xh...@g.clemson.edu>> wrote:
Dear Wien2k developers,
I am running wien2k version 19.1 on a supercomputer with
operating system Cent OS8, fortran compiler gfortran (we also
have ifort).
The purpose of my calculations is to use the TiC example to
check if WIEN2k is installed, compiled, and configured properly.
While running the TiC example, there are two things happened.
First, we need to load modules manually ("module load
fftw/3.3.8-gcc/8.3.1-nompi" and "module load
openblas/0.3.10-gcc/8.3.1") otherwise we cannot finish "init_lapw".
Second, after we finish "init_lapw" error appears when running
LAPW2.
We think that the problem should be related to improper
installation, and we found that additional libraries are
required. So we would like to ask what is the proper additional
library for our system?
Thank you for reading my question, any suggestion is appreciated,
Xudong Huai
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Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
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