[gmx-developers] innerc to forcebuf

Mehmet Suezen suzen at theochem.tu-muenchen.de
Thu Mar 28 13:02:31 CET 2002

Dear Developers,

How forcebuffer or total potential energy extracted from innerc
innerloops in the code to 
energy arrays of md.c? 

In printing statements in innerc gave some numbers for non-bond
potential energy, interestingly
I see this energy in any report file energy.edr or log as zero. But,
where in use of LJ potential energy is printed properly. What I observe
is in lj potential
those printings from innerloops has large blocks of zeros, in bham case
zeros are evenly
distirbuted among data set. Neighborslist are identical.

Best Regards,


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