AMBER Archive (2002)

Subject: Re: nmode compile question?

From: Holger Gohlke (gohlke_at_scripps.edu)
Date: Tue Sep 10 2002 - 11:17:24 CDT

Hi,

I think it is because if nmode is compiled as a 32-bit application,
array size is limited to 2GB. As proposed, you might replace "-n32"
occurences in your "MACHINE" file with "-64" and recompile nmode. You
will also have to recompile files in amber7/src/lib,
Machines/standard/sys.a, blas, and lapack in that case. Perhaps others
have more experience with that in terms of influence on the performance,
... ?

I hope this gives a starting point - best regards

Holger

> I have met one question about nmode compiling.
> The nmode.out file hints to increase the real memory by 380235534 words, and I revised
> parameter (MAXMEMX=420000000) in the sizes.h, then recompiled nmode.
> The error message are shown :
> real *8 x (MAXMEMX)
> f90-1435 f90:ERROR NMODE, File =_nmode_.f, Line=51,Column=13
> The storage size needed for "X" exceeds 268,435,455 bytes, the maximum storge size available for the ABI. If compiling -n32,try -64.
>
> the free memory is 28G.
>
> Please help me. Thanks a lot.
>
> 　　　　　　　　　　　　　　Yongjun Jiang
> 　　　　　　　　　　　　　　yjjiang_at_mail.shcnc.ac.cn
> 　　　　　　　　　　　　　　　　　2002-09-10 

-- 
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Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037  USA
phone: +1-858-784-9788
fax:   +1-858-784-8896
email: gohlke_at_scripps.edu
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