[Wien] Installation on Intel Mac

[Maurits Haverkort]

Dear Ashley

I had the same problem (2) and (3) after installing Wien2K on a Mac  
Pro. The problem came from the optimization options given to the  
compiler. (Can you sent them) I've removed   -ftree-vectorize and  
then everything worked fine.

Best regards,
Maurits



On Jul 20, 2007, at 10:14 AM, Ashley Harvey wrote:

> Dear Wien users,
>
> I am having some complications with the installation/running of
> Wien2K version 7.2 on my Intel MacBook Pro, with up-to-date Intel
> compilers and MKL:
>
> (1) I ran the script siteconfig_lapw, kindly modified by our
> department's computer manager to work with my system (file a bit too
> big to attach).  There are no errors upon compilation, but the
> following warning occurs, and I am wondering if it is a problem:
>
>   warning suggest use of -bind_at_load, as lazy binding may result in
> errors or different symbols being used
>
>
> (2) When I start up w2web, with the intention to work the TiC example
> to make sure everything is OK, in StructGen, after I enter the basic
> information (e.g. space group, parameters), click on Save and then
> proceed to set automatically RMT and continue editing, no RMTs are
> actually generated - the value remains blank.  So, I stopped here
> with w2web.
>
>
> (3) If I then go to the command line (X11 xterm on the Mac), and
> start init_lapw with setrmt, I am able to enter a value for the %
> reduction, but when it proceeds to nn, this message comes up:
>
> matl-hci-d185:~/TiC/ asharvey$ init_lapw
> next is setrmt
> Automatic determination of RMTs. Please specify the desired RMT
> reduction
> compared to almost touching spheres.
> Typically, for a single calculation just hit enter, for force
> minimization
> use 1-5; for volume effects you may need even larger reductions.
> Enter reduction in %
> 2
>
> Unrecognized option: nn
> use: X [:<display>] [option]
>
> [followed by a long list of options, and then:]
>
> atom  Z   RMT-max   RMT
> 1  22.0  2.11   2.11
> 2   6.0  1.87   1.87
> Do you want to accept these radii; discard them; or rerun setRmt (a/d/
> r):
> a
>>   nn  (08:43:55)   please specify nn-bondlength factor: (usually=2)
> 2
> DSTMAX:   20.0000000000000
> NAMED ATOM: Ti2.15    Z changed to IATNR+999 to determine equivalency
> NAMED ATOM: C1.91     Z changed to IATNR+999 to determine equivalency
>
>      ATOM  1  Ti2.15     ATOM  2  C1.91
> RMT(  1)=2.11000 AND RMT(  2)=1.87000
> SUMS TO 3.98000  LT.  NN-DIST= 4.08937
>
>      ATOM  2  C1.91      ATOM  1  Ti2.15
> RMT(  2)=1.87000 AND RMT(  1)=2.11000
> SUMS TO 3.98000  LT.  NN-DIST= 4.08937
> NN ENDS
> 0.005u 0.006s 0:03.16 0.0%      0+0k 1+1io 0pf+0w
> -----> check in  TiC.outputnn  for overlapping spheres,
>         coordination and nearest neighbor distances
> -----> continue with sgroup or edit the TiC.struct file (c/e)
> c
>>   sgroup      (08:44:58) Error lat==CUBIC in det_pgrp()
> Error lat==CUBIC in det_pgrp()
> diff: TiC.outputsgroup: No such file or directory
> diff: TiC.outputsgroup1: No such file or directory
> Error lat==CUBIC in det_pgrp()
> 0.000u 0.001s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
> error: command   /Applications/Wien2K/sgroup -wi TiC.struct -wo
> TiC.struct_sgroup  -set-TOL=0.00001   failed
>
> And then the program stops.
>
>
> (4) I then proceeded to make a new directory, containing just the
> TiC_2.struct file as generated by StructGen, and through the command
> line run instgen_lapw.  This seems to work fine.  Then, using
> setrmt_lapw:
>
> matl-hci-d185:~/TiC/TiC_2 asharvey$ setrmt_lapw TiC_2 -r 0
> Unrecognized option: nn
> use: X [:<display>] [option]
>
> [long list of possible options]
>
> readline() on closed filehandle NN at /Applications/Wien2K/
> setrmt_lapw line 25.
> readline() on closed filehandle NN at /Applications/Wien2K/
> setrmt_lapw line 36.
> atom  Z   RMT-max   RMT
> Use of uninitialized value in sprintf at /Applications/Wien2K/
> setrmt_lapw line 115, <STRUC> line 7.
> Use of uninitialized value in sprintf at /Applications/Wien2K/
> setrmt_lapw line 115, <STRUC> line 13.
>
> And it all stops.
>
> (5) Finally, in the command line, typing x - h yields:
>
> matl-hci-d185:/Applications/Wien2K asharvey$ x - h
> Unrecognized option: -
> use: X [:<display>] [option]
>
> [followed by a large list of possible options]
>
> But, typing x_lapw -h works fine.
>
>
> I cannot figure out what's going on.  Did something go wrong in the
> installation?
> Sorry if these are simple questions:  Your help is greatly  
> appreciated.
>
> Ashley
>
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