[gmx-users] Identical energies generated in a rerun calculation ... but ...

[Mark Abraham]

David van der Spoel wrote:
> Justin A. Lemkul wrote:
>>
>> Hi Mark,
>>
>> I tried applying your patch and found some odd installation behavior.  
>> We have two systems that I am trying to patch.  The first uses gcc-3.3 
>> and worked fine.  The other uses gcc-4.2.2, and the compilation failed 
>> with:
>>
>> "md.c", line 933.18: 1506-046 (S) Syntax error.
>> "md.c", line 934.11: 1506-277 (S) Syntax error: possible missing ';' 
>> or ','?
>> make[3]: *** [md.o] Error 1
>> make[3]: Leaving directory `/home/rdiv1001/gmx/gromacs-4.0.4/src/kernel'
>> make[2]: *** [all-recursive] Error 1
>> make[2]: Leaving directory `/home/rdiv1001/gmx/gromacs-4.0.4/src'
>> make[1]: *** [all] Error 2
>> make[1]: Leaving directory `/home/rdiv1001/gmx/gromacs-4.0.4/src'
>> make: *** [all-recursive] Error 1
>>
>> The error seems to point to this line:
>>
>>  } else { // DDMASTER(cr->dd) == TRUE
>>
>> Is the statement at the end supposed to be a comment?  I'm only a 
>> novice at C, so I'm used to seeing something more like:
>>
>>  } else { /* DDMASTER(cr->dd) == TRUE */
>>
>> If I make that change, then the system using gcc-4.2.2 doesn't 
>> complain and the installation finishes successfully.  I don't want to 
>> go haphazardly commenting out lines of code, so I'd appreciate any 
>> feedback on what might be going on.
> 
> // style comments are C++ only. They are not allowed in GROMACS for this 
> reason.

Ah yes. My bad.

Mark