Hi gmx-users,<br> I tried extending one of simulation with modified mdp option.<br>First i used the command,<br><pre>> grompp -f new.mdp -c old.tpr -o new.tpr<br>then i used the command to extend <br>> tpbconv -s new.tpr -extend timetoextendby -o next.tpr<br>
Then,<br>> mdrun -s next.tpr -cpi previous.cpt<br><br>I surprised to see the following simulation output,<br>WARNING: This run will generate roughly 2059394074917430016 Mb of data<br><br>starting mdrun 'GROningen MAchine for Chemical Simulation in water'<br>
2000000 steps, infinite ps (continuing from step 12000000, 6000.0 ps).<br>step 12000000 performance: 0.3 ns/day <br>step 12000100 performance: 0.8 ns/day <br>step 12000200 performance: 0.8 ns/day <br>step 12000300 performance: 0.8 ns/day <br>
step 12000400 performance: 0.8 ns/day <br>step 12000500 performance: 0.8 ns/day <br>step 12000600 performance: 0.8 ns/day <br>step 12000700 performance: 0.8 ns/day <br>step 12000800 performance: 0.8 ns/day <br>
step 12000900 performance: 0.8 ns/day <br>step 12001000 performance: 0.8 ns/day <br>step 12001100 performance: 0.8 ns/day <br>--------------------------------------------------<br>Is this correct? Why it needs to generate that much huge Mb of data?<br>
I have extended for 1000.0ps but it shows 'infinite ps'.<br>can anybody help me if there is error made in my procedure?<br>Thank you<br>Rama<br><br> <br> <br><br><br></pre><br>