[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Dec 17 17:52:30 CET 2012
I have another guess, also I'm not sure if it fixes the problem. It
could be that some long pathnames get truncated:
When reading the filnames which are stored in the def files, some
"older" programs (like lapwso) have still
character*80 ...,fname,...
while others have changed this to character*180
Change in lapwso.f:
character*80 deffn,errfn,fname
to
character*80 deffn,errfn
character*180 fname
Let me know if this fixes the problem.
PS: Is there no other information when lapwso does not write the
energyso files ? It should complain that it cannot read the vector files.
*error files, *outputso file ???
On 12/17/2012 04:38 PM, Zhu, Jianxin wrote:
> Peter,
>
>
>
> -----Original Message-----
> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Date: Mon, 17 Dec 2012 07:59:04 +0100
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so
> -orb"on Mac OSX
>
>> I do not have a Mac, so cannot test it. But:
>>
>> does the $SCRATCH directory exist ?
>>
>> what gives: ls -alsrp $SCRATCH
>>
>> do you see the vectorup/dn file generated by lapw1 ?
>
> ...4312510 Dec 17 08:32 nfcc.vectordn
> ...205826 Dec 17 08:32 nfcc.vectorsodn
> ...205826 Dec 17 08:32 nfcc.vectorsoup
> ...4312510 Dec 17 08:32 nfcc.vectorup
>
>
>
>
>>
>> cat uplapw1.def
>> cat lapwso.def
>
> cat uplapw1.def
> 4,'nfcc.klist', 'unknown','formatted',0
> 5,'nfcc.in1', 'old', 'formatted',0
> 6,'nfcc.output1up','unknown','formatted',0
> 10,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorup',
> 'unknown','unformatted',9000
> 11,'nfcc.energyup', 'unknown','formatted',0
> 18,'nfcc.vspup', 'old', 'formatted',0
> 19,'nfcc.vnsup', 'unknown','formatted',0
> 20,'nfcc.struct', 'old', 'formatted',0
> 21,'nfcc.scf1up', 'unknown','formatted',0
> 55,'nfcc.vec', 'unknown','formatted',0
> 71,'nfcc.nshup', 'unknown','formatted',0
> 200,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.storeHinvup',
> 'replace','unformatted',9000
>
>
>
> cat lapwso.def
> 4 ,'nfcc.in1', 'old', 'formatted',0
> 5 ,'nfcc.inso', 'old', 'formatted',0
> 6 ,'nfcc.outputso', 'unknown','formatted',0
> 8 ,'nfcc.scfso', 'unknown','formatted',0
> 9 ,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectordn',
> 'old', 'unformatted',9000
> 10 ,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorup',
> 'unknown', 'unformatted',9000
> 18,'nfcc.vspdn', 'old','formatted',0
> 19,'nfcc.vspup', 'unknown','formatted',0
> 20 ,'nfcc.struct', 'old', 'formatted',0
> 22,'nfcc.vnsdn', 'old','formatted',0
> 23,'nfcc.vnsup', 'unknown','formatted',0
> 41,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorsodn',
> 'unknown','unformatted',9000
> 42,'/Volumes/Macintosh_HD2/scratch/wien2k_scratch/nfcc.vectorsoup',
> 'unknown','unformatted',9000
> 44,'nfcc.vect1', 'unknown','unformatted',9000
> 45,'nfcc.normsodn', 'unknown','formatted',0
> 46,'nfcc.normsoup', 'unknown','formatted',0
> 51,'nfcc.energysodn', 'unknown','formatted',9000
> 52,'nfcc.energysoup', 'unknown','formatted',9000
> 53,'nfcc.energydum', 'unknown','formatted',9000
> 54,'nfcc.energydn', 'old','formatted',9000
> 55 ,'nfcc.energyup', 'unknown', 'formatted',9000
> 11,'nfcc.vorbdn', 'unknown','formatted',0
> 12,'nfcc.vorbup', 'unknown','formatted',0
> 13,'nfcc.vorbdu', 'unknown','formatted',0
>
>
>
>>
>> Are the definitions correct ? Do you see the correct path in these def
>> files
>> for the vector files ? Or is a "/" missing ???
>
> I see the correct path and no "/" is missing.
>
>>
>> Maybe the Mac-filesystem does not allow for a path of arbitrary lenght
>> (similar as
>> upper/lower case problems ....) ?
>
>
> If I run other modes like "runsp_lapw -so" or "runsp_lapw -orb", etc.,
> there is no problem.
>
>>
>> Eventually, set the SCRATCH variable to
>> /Volumes/Macintosh_HD2/scratch/wien2k_scratch/
>> (with a "/" at the end). The wien2k-scripts should append this
>> automatically, but maybe
>> the sed command behaves differently on the Mac ?
>
>
> As shown above with "cat", the slash "/" is indeed appended automatically.
>
>
> Thanks,
>
> Jianxin
>
>
>
>
>
>>
>> Am 17.12.2012 06:02, schrieb Zhu, Jianxin:
>>> Dear Peter and Wien2k users,
>>>
>>> I think it is much more fruitful to get help from you.
>>>
>>> I have always been observing interesting issues with "runsp_lapw so
>>> orb" (or "runsp_c_lapw so orb") on my Mac OSX machine.
>>>
>>> If I define the scratch as something like ---
>>>
>>> [] jxzhu% echo $SCRATCH
>>> /Volumes/Macintosh_HD2/scratch/wien2k_scratch
>>>
>>> By running wien2k with the above mentioned mode, I get the error
>>>
>>>
>>> [] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1
>>> LAPW0 END
>>> ORB END
>>> ORB END
>>> LAPW1 END
>>> LAPW1 END
>>> LAPWSO END
>>> forrtl: severe (59): list-directed I/O syntax error, unit 30, file
>>> /Users/jxzhu/nfcc/nfcc.energysoup
>>> Image PC Routine Line
>>> Source
>>> lapw2c 00000001001274AC Unknown Unknown
>>> Unknown
>>> lapw2c 0000000100125FD4 Unknown Unknown
>>> Unknown
>>> lapw2c 00000001000F852E Unknown Unknown
>>> Unknown
>>> lapw2c 00000001000AF83A Unknown Unknown
>>> Unknown
>>> lapw2c 00000001000AF009 Unknown Unknown
>>> Unknown
>>> lapw2c 00000001000DA81E Unknown Unknown
>>> Unknown
>>> lapw2c 000000010003AF56 _fermi_tetra_ 516
>>> fermi_tmp_.F
>>> lapw2c 000000010003A476 _fermi_ 111
>>> fermi_tmp_.F
>>> lapw2c 000000010006E463 _MAIN__ 278
>>> lapw2_tmp_.F
>>> lapw2c 000000010000108C Unknown Unknown
>>> Unknown
>>> lapw2c 0000000100001024 Unknown Unknown
>>> Unknown
>>>
>>> > stop error
>>>
>>>
>>> The problem is that the "x lapwso up orb" does not generate
>>> eigenvalues properly.
>>>
>>> However, if I specify the scratch as something below (or with the
>>> absolute path being not greater than 22 characters in length)
>>>
>>> [] jxzhu% echo $SCRATCH
>>> /Users/jxzhu/scratch
>>>
>>> By running wien2k with the above mentioned mode, no error appears
>>>
>>> [] jxzhu% runsp_lapw -so -orb -cc 0.001 -NI -i 1
>>> LAPW0 END
>>> ORB END
>>> ORB END
>>> LAPW1 END
>>> LAPW1 END
>>> LAPWSO END
>>> LAPW2 END
>>> LAPW2 END
>>> LAPWDM END
>>> CORE END
>>> CORE END
>>> MIXER END
>>>
>>> > charge in SCF NOT CONVERGED
>>>
>>> If I look into the file nfcc.energysoup, I see the command "x lapwso
>>> up orb" does generate eigenvalues properly.
>>>
>>> This kind of issues only happen on Mac OSX machines (I am using 10.6.8,
>>> and the wien2k is compiled with Intel 11.1/089) but not on linux
>>> machines.
>>> In addition, on the same Mac OSX machine, the running modes like
>>> "runsp_lapw so" and "runsp_lapw orb" simply work fine.
>>>
>>> I very much appreciate if you can help reproduce this on your Mac OSX
>>> machines and share your experience on how to fix it (if it is true).
>>>
>>> Sincerely yours,
>>>
>>> Jianxin
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>> --
>> -----------------------------------------
>> Peter Blaha
>> Inst. Materials Chemistry, TU Vienna
>> Getreidemarkt 9, A-1060 Vienna, Austria
>> Tel: +43-1-5880115671
>> Fax: +43-1-5880115698
>> email: pblaha at theochem.tuwien.ac.at
>> -----------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> _______________________________________________
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>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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