Re: [ESPResSo-users] Lennard-Jones interaction in NaCl tutorial

[Marcello Sega]

Hi,

actually in principle nothing in the output of make could have
suggested it. It's just a piece of the code, and you can define
whatever you like in it. Maybe it could be a good idea to add a check
on the features present in the myconfig.hpp file and output a warning
at compile time, but probably this is overkill, as the relevant
information came from the program itself, when it said that no
lennard-jones interaction was known to it: that pointed immediately to
a wrong/missing #define.

You can also call

    code_info

from within espresso to check which features are compiled in.

Cheers,

M.





On Tue, Mar 3, 2015 at 2:57 PM, Paul Peterson
<address@hidden> wrote:
> Many thanks Marcello, it works fine now.
>
> Sorry for bothering you with such a triviality.
> How could I have realized that something was wrong from the verbose output
> of the 'make' command? Nothing really looked like an error message to me...
>
> Anyway thanks again.
> Best,
>
> Paul
>
> 2015-03-03 14:37 GMT+01:00 Marcello Sega <address@hidden>:
>>
>> Hi,
>>
>> it's
>>
>> #define LENNARD_JONES
>>
>> and not
>>
>> #define LENNARD-JONES
>>
>> This could be the origin of the problem.
>>
>> Cheers,
>>
>> M.
>>
>>
>> On Tue, Mar 3, 2015 at 2:34 PM, Paul Peterson
>> <address@hidden> wrote:
>> > Hi everybody,
>> >
>> > I'm new to ESPResSO - and quite new to Linux.
>> > I'm trying to run the "first simulation script" (pages 16 and following
>> > of
>> > the User's Guide) for the NaCl crystal and I get:
>> >
>> > excessive parameter/unknown interaction type "lennard-jones" in parsing
>> > non
>> > bonded interaction
>> >     while executing
>> > "inter 0 0 lennard-jones $eps $sig $cut $shift 0"
>> >
>> > Sounds like I didn't activate a required feature?
>> > But myconfig.hpp reads:
>> >
>> > #define ELECTROSTATICS
>> > #define LENNARD-JONES
>> >
>> > So, what's missing, if anything?
>> >
>> > Thanks,
>> >
>> > Paul
>>
>>
>>
>> --
>> Institut für Computergestützte Biologische Chemie
>> University of Vienna
>> PGP public key on MIT server http://goo.gl/zlIZix
>
>



-- 
Institut für Computergestützte Biologische Chemie
University of Vienna
PGP public key on MIT server http://goo.gl/zlIZix