[gmx-developers] Release 4.6 fails to compile

[Justin A. Lemkul]

Hi All,

I just wanted to point out that based on the latest change to the 4.6 release 
branch (free energy, etc) there is a small bug that breaks compilation for 
mdrun-gpu.  The problem comes from the changes to idef.h - the introduction of A 
and B states for bonded parameters causes the following:

Building C object src/gmxlib/CMakeFiles/gmx.dir/invblock.c.o
In file included from /home/jalemkul/ATHENA/software/openmm-2.0/include/OpenMM.h:43,
                  from 
/home/jalemkul/ATHENA/software/git/release-4-6/src/kernel/openmm_wrapper.cpp:59:
/home/jalemkul/ATHENA/software/openmm-2.0/include/openmm/CustomHbondForce.h: In 
constructor ‘OpenMM::CustomHbondForce::GroupInfo::GroupInfo(int, int, int, const 
std::vector<double, std::allocator<double> >&)’:
/home/jalemkul/ATHENA/software/openmm-2.0/include/openmm/CustomHbondForce.h:439: 
warning: ‘OpenMM::CustomHbondForce::GroupInfo::p3’ will be initialized after
/home/jalemkul/ATHENA/software/openmm-2.0/include/openmm/CustomHbondForce.h:438: 
warning:   ‘std::vector<double, std::allocator<double> > 
OpenMM::CustomHbondForce::GroupInfo::parameters’
/home/jalemkul/ATHENA/software/openmm-2.0/include/openmm/CustomHbondForce.h:442: 
warning:   when initialized here
[  7%] [  7%] Building C object src/gmxlib/CMakeFiles/gmx.dir/macros.c.o
/home/jalemkul/ATHENA/software/git/release-4-6/src/kernel/openmm_wrapper.cpp: In 
function ‘void* openmm_init(FILE*, const char*, t_inputrec*, gmx_mtop_t*, 
gmx_localtop_t*, t_mdatoms*, t_forcerec*, t_state*)’:
/home/jalemkul/ATHENA/software/git/release-4-6/src/kernel/openmm_wrapper.cpp:929: error: 
‘struct t_iparams::<anonymous>’ has no member named ‘r13’
/home/jalemkul/ATHENA/software/git/release-4-6/src/kernel/openmm_wrapper.cpp:929: error: 
‘struct t_iparams::<anonymous>’ has no member named ‘kUB’
/home/jalemkul/ATHENA/software/git/release-4-6/src/kernel/openmm_wrapper.cpp:932: error: 
‘struct t_iparams::<anonymous>’ has no member named ‘theta’
/home/jalemkul/ATHENA/software/git/release-4-6/src/kernel/openmm_wrapper.cpp:932: error: 
‘struct t_iparams::<anonymous>’ has no member named ‘ktheta’

Adding 'A' to the end of each of these terms solves the problem, though that is 
a bit of a hack, but would work assuming free energy features are not intended 
to be run on GPU.  A more elegant solution should probably be found, but I 
didn't care about elegance when I was trying to compile ;)

I just thought I should point this out so that perhaps a fix will be put in 
place.  I can file this on redmine if necessary so no one forgets.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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