exercises:2017_ethz_mmm:t_melting_2017
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| exercises:2017_ethz_mmm:t_melting_2017 [2017/03/24 10:43] – dpasserone | exercises:2017_ethz_mmm:t_melting_2017 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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| In this exercise, we will use a slab geometry (without vacuum region, so without a surface) with full periodic boundary conditions to study the melting behavior of copper. | In this exercise, we will use a slab geometry (without vacuum region, so without a surface) with full periodic boundary conditions to study the melting behavior of copper. | ||
| - | All files of this exercise (**all inputs and scripts are commented**) can be also downloaded from the wiki: {{exercise_5.1.zip|exercise_5.1.zip}} | + | All files of this exercise (**all inputs and scripts are commented**) can be also downloaded from the wiki: {{exercise5.1.zip|exercise5.1.zip}} |
| * First of all, we will test the NOSE-HOOVER thermostat | * First of all, we will test the NOSE-HOOVER thermostat | ||
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| * Copy the files TEMPnpe.init.inp and TEMPnpe.inp into 1300npe.init.inp and 1300npe.inp (for T=1300) and then edit them in the appropriate points: PROJECT name, INITIAL temperature and RESTART filename. | * Copy the files TEMPnpe.init.inp and TEMPnpe.inp into 1300npe.init.inp and 1300npe.inp (for T=1300) and then edit them in the appropriate points: PROJECT name, INITIAL temperature and RESTART filename. | ||
| * Run the first simulation: qsub run -v INP=1300npe.init ; This is a very short simulation to set the temperature using the old velocities. Why do you need it? | * Run the first simulation: qsub run -v INP=1300npe.init ; This is a very short simulation to set the temperature using the old velocities. Why do you need it? | ||
| - | * Run the second simulation: qsub run -v INP=1300npe.inp | + | * Run the second simulation: qsub run -v INP=1300npe |
| * Observe the temperature and the z profile. Can you find the melting temperature? | * Observe the temperature and the z profile. Can you find the melting temperature? | ||
exercises/2017_ethz_mmm/t_melting_2017.1490352202.txt.gz · Last modified: 2020/08/21 10:15 (external edit)