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exercises:2018_ethz_mmm:pmf [2018/05/25 14:19]
dpasserone
exercises:2018_ethz_mmm:pmf [2018/05/25 14:42]
dpasserone
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 <note important>​ <note important>​
-  - Edit the input file to run 50 picoseconds,​ to write the restart at the end, to thermalize at the wished temperature. ​ The length of the simulation is small to get converged averages, but the run will thus last a few minutes per distance making the exercise feasible on 16 cores.+  - Edit the input file to run 50 picoseconds,​ to write the restart at the end, to thermalize at the wished temperature 
 +  - **REPLACE _NSTEPS_ WITH THE NUMBER OF STEPS AND _TEMP_ WITH THE DESIRED TEMPERATURE IN THE md_temp.inp FILE**  
 +  The length of the simulation is small to get converged averages, but the run will thus last a few minutes per distance making the exercise feasible on 16 cores.
   - Now run the chain of simulations   - Now run the chain of simulations
 <​code>​ qsub run_distance_loop </​code>​ <​code>​ qsub run_distance_loop </​code>​
Line 111: Line 113:
 </​code>​ </​code>​
 </​note>​ </​note>​
 +<note important>​ 
 +Check the already finished runs in REF_300:  
 +<​code>​ 
 +cd REF_300 
 +cp ../​get_pot_mean_force . 
 +./​get_pot_mean_force 
 +gnuplot 
 +gnuplot > plot "​pot_mean_force"​ w lp  
 +</​code>​ 
 +</​note>​
  
 <note warning> <note warning>
exercises/2018_ethz_mmm/pmf.txt · Last modified: 2018/05/25 14:42 by dpasserone