AMBER Archive (2005)

Subject: Re: AMBER: Resp install problem, again

From: Jianzhong Liu (zhong_at_udel.edu)
Date: Wed Nov 16 2005 - 12:14:51 CST

Hello, Dr. DAC,

I forward your following message to our administrator. But he still cannot
solve this problem. I already downloaded the newest version of RESP from
amber.scripps.edu, which in a plep package. But the administrator still met
the same problem. This make me a little worry about whether he really
understand your answer.

I just want to know whether you already have the excuetable file of resp
that I can directly run it in my x84_64 linux machine so that I can start
the job at first.

Thanks

Jianzhong Liu
Chemistry & Biochemistry
University of Delaware
Newark, DE 19716
----- Original Message -----
From: "David A. Case" <case_at_scripps.edu>
To: <amber_at_scripps.edu>
Sent: Thursday, November 10, 2005 12:39 PM
Subject: Re: AMBER: Resp install problem, again

> On Thu, Nov 10, 2005, Jianzhong Liu wrote:
>>
>> I think last time the error message maybe not enough for all of you
>> understant what our problems are. Here are all error message.
>>
>> ../Compile L1 -P resp.f
>> cat resp.f |
>> /lib/cpp -traditional -I/root/plep/src/lib -P -Dlinux -DISTAR2
>> -DHAS_FTN_ERFC > _resp_.f
>> g77 -c -O -march=x86-64 -ffast-math -fomit-frame-pointer -fno-globals -ff90
>> -funix-intrinsics-hide _resp_.f
>
> (errors follow).
>
> I really can't reproduce this at all. It looks like you made up your own
> MACHINE file (is this correct)? Did you try using Machine.linux_g77?
>
> I tried all kinds of options to g77 on both 32-bit and 64-bit machines,
> and
> never saw any of the errors you describe. What does "g77 --version" tell
> you? Do you have access to any other machine (esp. not x86_64) to try
> things
> out on?
>
>
>> _resp_.f: In subroutine `readin':
>> _resp_.f:239: warning:
>> call amopen(5,input,'O','F','R')
>> 1
>> _resp_.f:461: (continued):
>> call amopen(3,qin,'O','F','R')
>> 2
>> Argument #2 of `amopen' is one type at (2) but is some other type at (1)
>> [info -f g77 M GLOBALS]
>
> This is hard to understand, since both "input" and "qin" are declared to
> be character*80 variables. But my line numbers don't exactly match up
> with
> yours, so somehow we are really looking at different codes. I just
> freshly
> downloaded the code from the Amber web site (amber.scripps.edu). Did you
> make
> any changes to anything? Is it possible that what you have is a different
> version? The sources at CCL are really ancient, but as far as I can tell,
> resp.f is not really any different than what is at the Amber web site, nor
> are
> they fundamentally different than those in the current Amber tree. (Make
> sure
> that the COMMON/ORIG/ line doesn't go past column 72, or if it does, that
> your
> compiler allows it.
>
> But basically, both g77 and a whole host of Fortran90/95 compilers
> routinely
> compile this code with no complaints. Maybe you will need to post your
> resp.f file so we can look for any diffs with the sources we have.
>
> ...dac
>
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