[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX

Zhu, Jianxin jxzhu at lanl.gov
Mon Dec 17 16:38:55 CET 2012 

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
>-----------------------------------------
>_______________________________________________
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>Wien at zeus.theochem.tuwien.ac.at
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