[Wien] Problem in x-optic
Gavin Abo
gsabo at crimson.ua.edu
Sat Feb 15 04:43:08 CET 2020
If you are not using the WIEN2k 19.1 patches to opticpara_lapw and
joint.f, refer to the README at [1], you may want to try them to see if
they improve the behavior.
Your optic.def file has:
./case.symmat
It looks like your w2web output has:
cat: .case.symmat_1: No such file or directory
The "/" missing in the second path above might point to a problem with
the SCRATCH variable. It might be how the variable is set in .bashrc.
If you are using a queue system (such as qsub) and/or parallel program
(such a mpirun) that most parallel calculations use, it might also be
that the variables are not be propagated to the environment [2,3]. The
"/" missing might also point to a bug in the opticpara_lapw script.
The "No such file or directory" might also point to a node or filesystem
problem.
In addition, it might also be that a preceding step in your calculation
failed earlier producing bad input file(s) to optic such that optic was
unable to create the necessary case.symmat files [4]. The WIEN2k 19.1
usersguide [5] has nice tables such as "Table 4.2: Input and output
files of utility programs" on page 35 as what to expect for input and
output files from the WIEN2k programs such as optic.
[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15985.html
[3]
https://software.intel.com/en-us/mpi-developer-reference-linux-global-options
[4] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015254.html
[5] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
On 2/14/2020 10:44 AM, Peeyush kumar kamlesh wrote:
> Sir,
> Greetings!
> Problem still exists. Error is appearing during running JOINT. Details
> of optic.def file as follows:
>
> 4, './case.mommat2' , 'UNKNOWN', 'FORMATTED', 0
>
> 5, 'case.inop' , 'OLD', 'FORMATTED', 0
>
> 6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0
>
> 3, './case.symmat' , 'UNKNOWN', 'FORMATTED', 0
>
> 13, './case.symma1' , 'UNKNOWN', 'FORMATTED', 0
>
> 14, './case.symma2' , 'UNKNOWN', 'FORMATTED', 0
>
> 9, './case.mat_diag' , 'UNKNOWN', 'FORMATTED', 0
>
> 10,'./case.vector' , 'OLD', 'UNFORMATTED', 0
>
> 11,'./case.vectordn' , 'UNKNOWN' , 'UNFORMATTED' ,0
>
> 18,'case.vsp' , 'OLD', 'FORMATTED', 0
>
> 19,'case.vspdn' , 'UNKNOWN' , 'FORMATTED', 0
>
> 20,'case.struct' , 'OLD', 'FORMATTED', 0
>
> 28,'case.inso' , 'UNKNOWN', 'FORMATTED' , 0
>
> 24,'./case.mme' , 'UNKNOWN', 'FORMATTED', 0
>
> 25,'case.symop' , 'UNKNOWN', 'FORMATTED', 0
>
> 30,'case.inc', 'UNKNOWN', 'formatted',0
>
> 35,'case.corewf', 'UNKNOWN','formatted',0
>
> 36,'case.corewfdn', 'UNKNOWN','formatted',0
>
> 40,'case.pmat', 'UNKNOWN', 'FORMATTED', 0
>
>
> Kindly help me in solving this issue.
> Best regards!
>
> On Fri, Feb 14, 2020 at 5:41 PM Peeyush kumar kamlesh
> <peeyush.physik.rku at gmail.com <mailto:peeyush.physik.rku at gmail.com>>
> wrote:
>
> Dear Blaha Sir,
> When I run JOINT it is showing following error:
>
> 'JOINT' - can't open unit: 3
> 'JOINT' - filename: ./KScC.symmat
> 'JOINT' - status: OLD form: FORMATTED
>
>
> Best Regards
>
> On Fri, Feb 14, 2020 at 12:07 AM Peeyush kumar kamlesh
> <peeyush.physik.rku at gmail.com
> <mailto:peeyush.physik.rku at gmail.com>> wrote:
>
> Dear Sir,
> Thank you so much for you kind reply. I did not try joint. If
> it looks OK then i can try for joint and kram.
>
>
> On Thu, Feb 13, 2020 at 11:42 PM Peeyush kumar kamlesh
> <peeyush.physik.rku at gmail.com
> <mailto:peeyush.physik.rku at gmail.com>> wrote:
>
> Dear Blaha Sir and Gavin Sir,
> I am using WIEN2k_19.1. I read the previous problems. But
> I am unable to find out the solution of my problem. Kindly
> look into it
>
> On Thu, Feb 13, 2020 at 1:16 AM Peeyush kumar kamlesh
> <peeyush.physik.rku at gmail.com
> <mailto:peeyush.physik.rku at gmail.com>> wrote:
>
> Sir,
> When I run the following command, I get error in its
> execution. Error is as follows:
>
> Commandline: *x optic -p *
> Program input is: *""*
>
> running OPTIC in parallel mode
> [1] 5101
> [2] 5108
> [3] 5132
> [4] 5137
> OPTIC END
> OPTIC END
> OPTIC END
> OPTIC END
> [4] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
> [3] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
> [2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
> Summary of opticpara:
> localhost user=0 wallclock=40716
> cat: .case.symmat_1: No such file or directory
> cat: .case.symma1_1: No such file or directory
> cat: .case.symma2_1: No such file or directory
> cat: .case.mat_diag_1: No such file or directory
> cat: .case.mme_1: No such file or directory
> rm: cannot remove '.case.symmat_1': No such file or directory
> rm: cannot remove '.case.mat_diag_1': No such file or directory
> rm: cannot remove '.case.mme_1': No such file or directory
> tail: cannot open '.case.symmat_2' for reading: No such file or directory
> tail: cannot open '.case.symma1_2' for reading: No such file or directory
> tail: cannot open '.case.symma2_2' for reading: No such file or directory
> tail: cannot open '.case.mat_diag_2' for reading: No such file or directory
> tail: cannot open '.case.mme_2' for reading: No such file or directory
> rm: cannot remove '.case.symmat_2': No such file or directory
> rm: cannot remove '.case.mat_diag_2': No such file or directory
> rm: cannot remove '.case.mme_2': No such file or directory
> tail: cannot open '.case.symmat_3' for reading: No such file or directory
> tail: cannot open '.case.symma1_3' for reading: No such file or directory
> tail: cannot open '.case.symma2_3' for reading: No such file or directory
> tail: cannot open '.case.mat_diag_3' for reading: No such file or directory
> tail: cannot open '.case.mme_3' for reading: No such file or directory
> rm: cannot remove '.case.symmat_3': No such file or directory
> rm: cannot remove '.case.mat_diag_3': No such file or directory
> rm: cannot remove '.case.mme_3': No such file or directory
> tail: cannot open '.case.symmat_4' for reading: No such file or directory
> tail: cannot open '.case.symma1_4' for reading: No such file or directory
> tail: cannot open '.case.symma2_4' for reading: No such file or directory
> tail: cannot open '.case.mat_diag_4' for reading: No such file or directory
> tail: cannot open '.case.mme_4' for reading: No such file or directory
> rm: cannot remove '.case.symmat_4': No such file or directory
> rm: cannot remove '.case.mat_diag_4': No such file or directory
> rm: cannot remove '.case.mme_4': No such file or directory
> 145.7u 3.8s 1:48.68 137.6% 0+0k 5932576+404504io 35pf+0w
>
> Kindly suggest the solution.
>
> Best regards!
>
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