[gmx-developers] rerun

[Nilesh Dhumal]

Hello
 I run a test simulation for -rerun. I didn't change the topology file.

 grompp -f md.mdp  -c  solvent-bmi-pf6-128.pdb  - p
 solvent-bmi-pf6-128.top -o 3.tpr
 mpirun -machinefile cp -np 8 mdrun -s 3.tpr -o 3.trr -c
 solvent-bmi-pf6-128.pdb -e 3.edr -g 3.log

 with -rerun grompp -f md.mdp  -c  solvent-bmi-pf6-128.pdb  - p
 solvent-bmi-pf6-128.top -o 6.tpr
 mpirun -machinefile cp -np 8 mdrun -s 6.tpr -o 6.trr -rerun 3.trr  -c
 solvent-bmi-pf6-128.pdb -e 6.edr -g 6.log

 I calculate the total energy by
 g_energy -f 3.edr -o 3.xvg g_energy -f 6.edr -o 6.xvg

 The total energy varies between +- 30.00 KJ/mol.
 It should be constant since I using same topology file and trajectory.
 Why the total energy is not constant.

Nilesh