[gmx-users] pmetest.c fixed?

Lei Zhou zhoumadison at gmail.com
Sat Sep 17 00:43:27 CEST 2005

Hi, recently I tried to compile pmetest.c (under src/contrib) but failed. 
After checking the source file, I did the following modifcation:
from init_forcerec(stdlog,fr,&ir,&top,cr,mdatoms,nsb,box,FALSE,NULL,FALSE);
change to 

Now the program is running perfectly. I am not sure whether this is right 
way of fixing it.

Also I have the following questions related to pmetest.c:
1, with the groups flag on, what does it mean to calculate half an energy 
2, what is the detailed algorithm to generate PME (coul-LR) for each energy 
group? Was there a fftw for each group actually?
3, what is the orger of output in ener-pme.xvg? Is it 00 01 02 11 12 22, if 
there are three energy groups?
4, the total PME energy is still not identical to the Coul-LR from the 
original energy file, offset by ~200 KJ/mol? Is this related to the digital 
error or difference parallel execution (4-nodes for original MD and 1 node 
for pmetest)?

Thank you in advance.

Lei Zhou
Columbia University, NY
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