I cannot say for sure, but I would suspect that it is caused by an Intel
Fortran bug.
Previously, you reported an "end-of-file during read" error [1] with
intel/2017 [2]. And now, you report "BACKSPACE error", which is another
file reading error. Maybe the errors observed in 2016 Update 3 [3]
haven't entirely been resolved in intel/2017.
Did this error occur when WIEN2k was compiled with -O0? If not, I
suggest trying it to see if the error goes away or not.
Version 15 had a BACKSPACE bug in the run-time library (RTL) [4]. So if
there is a bug, it might come from this library. Have you tried the
calculation when WIEN2k was compiled with the dynamic libraries, then
again with the static libraries using the Intel link advisor [5]? If
not, you might give that a try. I think I encountered a Fortran bug
once in one of the buggy 12 versions were an error occurred with the
dynamic libraries, but not with the static ones. Though, maybe it won't
help in this case, since it looks like the static and dynamic linking
uses the same library file (libiomp5.so) [6].
How large is the 1Mn.vectordn_1 file in size? Do these errors only
occur with calculations with large files sizes and smaller file size
calculations using the same sequence of WIEN2k program commands work
fine? Perhaps it could be a big data issue if that is the case. I
don't remember where I saw it, but I thought I read somewhere that when
there are clusters and big data are involved, they can be more complex
to handle.
I don't know if there is a boundary limit on the amount of data
BACKSPACE can handle [7]. I'm not able to see from the Intel
documentation whether say a small BLOCKSIZE [8,9] could slow down the
read, perhaps lead to a time out, and cause such an error. Also, it is
not clear whether or not it could be caused by a memory leak or memory
limit from BACKSPACE using n - 1 successive READs [10, 11]. It might
help to ask the experts about the error on the Intel forum [12].
[1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-March/026101.html
[2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-March/026106.html
[3]
https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3
[4]
https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/549033
[5] https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
[6] https://software.intel.com/en-us/node/528514
[7]
https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/274239
[8]
http://kiwi.atmos.colostate.edu/rr/tidbits/intel/macintel/doc_files/source/extfile/optaps_for/fortran/optaps_prg_io_f.htm
[9] https://software.intel.com/en-us/node/678835
[10]
https://software.intel.com/en-us/forums/intel-visual-fortran-compiler-for-windows/topic/593848
[11] https://software.intel.com/en-us/node/692589?language=en
[12]
https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x
On 3/21/2017 8:46 AM, Md. Fhokrul Islam wrote:
Hi Prof Blaha and Wien2k users,
I am running a surface supercell calculation with spin-orbit
interaction using non-scf
method. While LAPW1 worked fine and produced the energy and scf1
files correctly,
LAPWSO failed with BACKSPACE error. Please see the error message
below. I have checked
the get_nloat.f file and while there is a BACKSPACE statement in line
22 but it is not
obvious to me why there is a problem to execute this line. Somewhere
it seems to have
generated an 'forrtl: Invalid argument' after LAPW1 but not sure
why. I am using Wien2k_16
which I have compiled with intel/2017.
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
LAPW1 END
forrtl: Invalid argument
forrtl: severe (23): BACKSPACE error, unit 9, file /scratch/1Mn.vectordn_1
Image PC Routine Line Source
lapwso 0000000001D5AFBC Unknown Unknown Unknown
lapwso 0000000001D57771 Unknown Unknown Unknown
lapwso 00000000004305D6 get_nloat_ 22 get_nloat.f
lapwso 0000000000419F2F MAIN__ 144 lapwso.F
lapwso 000000000040442E Unknown Unknown Unknown
libc-2.23.so 00002AF2B4B9A830 __libc_start_main Unknown Unknown
lapwso 0000000000404329 Unknown Unknown Unknown
Any suggestion will be appreciated.
Thanks,
Fhokrul
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