[gmx-users] pull code : cvs vs gmx3.1.5_pre1

[Taeho Kim]

My previous mail seems unreadable, so I post it again.
---
Hi 
I was wondering whether the pull code (Gromac3.1.5_pre1 ver) can be run on a dual CPU Mac. or 3.1.5_pre1 works fine only on a single process machine.

Do I have to install a current cvs ver to run a job on dual CPU ?

If yes:

I attempted to install and run the CVS version as of June 18th, everything compiled nicely.  However, when I tried to run gmxdemo i received an error during the genbox processing: 

*** malloc_zone_calloc[10850]: arguments too large: -2,4
Fatal error:  calloc for grid->index (nelem=-2, elsize=4, file nsgrid.c, line 77):  No such file or directory

Also it says "box margin = 0" which is unusual

(running version fftw-2.1.3 on Mac OS X)

On Linux system without enable-mpi, I had similar problem too .

-----원본 메시지-----
보낸 사람: Kay Gottschalk <kay.gottschalk at weizmann.ac.il>
받는 사람: gmx-users at gromacs.org <gmx-users at gromacs.org>
날짜: 2003년 6월 24일 화요일 오전 8:52
제목: Re: [gmx-users] g_sas


>Can I just install g_sas from the current CVS code or do I have to 
>install everything new? If the former, what do I have to do? Thanks a 
>lot for your help,
>Kay.
>
>On Tuesday, June 24, 2003, at 02:57 AM, Berk Hess wrote:
>
>>> Hi there, when i am running
>>>   g_sas -f full -s full -i -minarea 0.15 -oa
>>> I get as surface area 0.23 for atom 5 in atomarea.xvg, but atom 5 
>>> does not appear in surfat.itp - similar things are true for very many 
>>> atoms. That means that atoms, which should be surface atoms, are not 
>>> accounted for in the surfat.itp, which as far as I know should entail 
>>> all surface atoms. Do I do anything wrong here ?
>>> Thanks for your help,
>>> Kay
>>
>> The -r and -oa (resarea and atomarea) output of g_sas has always been 
>> incorrect.
>> The normal -o output is correct though.
>> The only way to get correct atom areas is to use the current CVS code.
>>
>> Berk.
>>
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