AMBER Archive (2004)

Subject: Re: AMBER: Mac OSX xleap compilation

From: Mengjuei Hsieh (mjhsieh_at_yahoo.com)
Date: Fri Apr 02 2004 - 13:46:14 CST

Hi Yusuf,

> I don't see these variables being used in any place in AMBER.
Oh, you just need following commands to find if I was telling April fool
joke. :-)
    grep -r VENDOR_BLAS amber7/src
    grep -r VENDOR_LAPACK amber7/src

The existence of VENDOR_BLAS and VENDOR_LAPACK variables is checked in blas/
and lapack/ , so you can add these in MACHINE file:
    setenv VENDOR_BLAS yes
    setenv VENDOR_LAPACK yes

So that BLAS and LAPACK will just compile dummy libraries while you just
need to link apple's BLAS/LAPACK.

And also append this to LOADLIB variable like this:
    setenv LOADLIB "-lm -framework Accelerate"

If you guys in Apple are working on AMBER 8, I've done the modification of
the configuration script which has been kindly submitted into source tree by
Dr. Case. I can give you guys the config.h/configure in case you don't want
to reinvent the wheel.

Best, 

-- 
Mengjuei Hsieh

on 4/2/04 11:16 AM, Yusuf Abdulghani at yaghani_at_mac.com wrote:
> Hi Mengjuei,
> 
>> Just remember to setenv VENDOR_BLAS and VENDOR_LAPACK, also add
>> "-framework Accelerate" to LOADLIB variable.
> I am wondering where and why should these variables be set? Should
> these variables be set in the MACHINE file? I dont see these variables
> being used in any place in AMBER.
> 
> Thanks.
> 
> Yusuf
> 
> 
> On Apr 1, 2004, at 11:19 PM, Mengjuei Hsieh wrote:
>> Dear Dr. Pantano,
>> How about the command "make World" under src/leap directory?
>> For optimization, you can use link apple's lapack/blas library for a
>> little
>> boost. Just remember to setenv VENDOR_BLAS and VENDOR_LAPACK, also add
>> "-framework Accelerate" to LOADLIB variable.
>> Honestly, I would rather use IBM's compiler than g77 if you are really
>> serious about the speed on G5.
>> Best,
>> Mengjuei Hsieh
>> on 4/1/04 10:32 PM, Sergio Pantano at spanta_at_sissa.it wrote:
>>> Hi all,
>>> I tried to install Amber 7 on a G5 using g77 compiler, everithing
>>> fine but
>>> xleap, it seems to be that the command imake is not recognized.
>>> I have installed the last version of Apple's X11 with SDK.
>>> Does anybody have an idea of how to fix it?
>>> Thanks!
>>> By the way, compliations flags to speed up the code are also welcome!
>>> by
>>> Sergio

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