howto:gemc
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howto:gemc [2015/07/13 22:28] – [Files required to run GEMC] 130.18.127.135 | howto:gemc [2015/07/14 20:45] – [Sample of input files] 130.18.126.132 | ||
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- | ==== What is GEMC ==== | + | ==== What is GEMC ?==== |
- | In a Gibbs Ensemble Monte Carlo (GEMC) simulation, 2 boxes are utilized | + | In the most common set up of Gibbs Ensemble Monte Carlo (GEMC) simulation, 2 boxes are utilized |
- | \\ 1)Translations, | + | \\ 1) Translations, |
- | 2)Volume exchanges \\ | + | 2) Volume exchanges \\ |
- | 3)Particle | + | 3) Particle |
- | These particles are swapped between boxes to equilibrate the chemical potential, volume moves equilibrate pressure, and the rest of the moves within a box are performed to maintain thermal equilibrium. The main advantage of the GEMC simulation is that coexisting phases can be observed | + | The particles are swapped between boxes to equilibrate the chemical potential, volume moves equilibrate pressure, and the rest of the moves within a box are performed to maintain thermal equilibrium. The main advantage of the GEMC simulation is that coexisting phases can be simulated |
==== Files required to run GEMC==== | ==== Files required to run GEMC==== | ||
- | In order to run GEMC certain input files are needed; the two main input files for each box {{gemc_nvt_box1.inp.zip}}{{gemc_nvt_box2.inp.zip}}, | + | In order to run GEMC certain input files are needed; the two main input files for each box {{gemc_nvt_box1.inp.zip}}{{gemc_nvt_box2.inp.zip}}, |
==== Sample of input files==== | ==== Sample of input files==== | ||
- | Starting with the input gem_nvt_box1.inp file first, we note that the location of the basis set file, as well as the potential file, is declared( in this case these two files are present in the current working directory). FORCE_EVAL initializes the parameters | + | Starting with the input gemc_nvt_box1.inp file first, we note that the location of the basis set file, as well as the potential file, is declared(in this case these two files are present in the current working directory). |
& | & | ||
METHOD Quickstep | METHOD Quickstep | ||
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SCF_GUESS ATOMIC | SCF_GUESS ATOMIC | ||
&END SCF | &END SCF | ||
- | One can increase the SCF iteration | + | One can increase the SCF iterations |
&XC | &XC | ||
& | & | ||
Line 55: | Line 55: | ||
&END KIND | &END KIND | ||
declares the basis set intended to be used for the simulation. | declares the basis set intended to be used for the simulation. | ||
- | + | The following code | |
- | + | & | |
- | + | | |
- | + | | |
- | + | | |
- | & | + | is intended to described the type of run. Consequently, |
- | &MC | + | |
- | ENSEMBLE GEMC_NVT | + | &MC |
- | TEMPERATURE 398.0 | + | ENSEMBLE GEMC_NVT |
- | IPRINT 1 | + | TEMPERATURE 398.0 |
- | LBIAS yes | + | IPRINT 1 |
- | LSTOP yes | + | LBIAS yes |
- | NMOVES 8 | + | LSTOP yes |
- | NSWAPMOVES 640 | + | NMOVES 8 |
- | NSTEP 5 | + | NSWAPMOVES 640 |
- | PRESSURE 1.013 | + | NSTEP 5 |
- | RESTART no | + | PRESSURE 1.013 |
- | BOX2_FILE_NAME GEMC_NVT_box1.inp | + | RESTART no |
- | RESTART_FILE_NAME mc_restart_2 | + | |
- | + | ||
- | It should be noted that the condition 'LBIAS yes' must be true, as we pre sample moves in a different potential. The LSTOP function determines whether the simulation increment will be in cycles (yes), or in steps (no). The NSTEP feature gives the number of MC cycles in a particular simulation run, and should be adjusted according to the length of the simulation. | + | |
- | The line ' | + | |
BOX2_FILE_NAME GEMC_NVT_box1.inp | BOX2_FILE_NAME GEMC_NVT_box1.inp | ||
- | ==== Sample of output files==== | + | RESTART_FILE_NAME mc_restart_2 |
- | Sample | + | |
- | As the input file for Box 1 and Box2 has already been explained above, we will not go into further detail{{gemc_nvt_box1.inp.zip}}{{gemc_nvt_box2.inp.zip}}. We include a topology file, | + | The '' |
+ | The line '' | ||
+ | ==== Sample of output files==== | ||
+ | Sample | ||
+ | As the input file for Box 1 and Box2 has already been explained above, we will not go into further detail{{gemc_nvt_box1.inp.zip}}{{gemc_nvt_box2.inp.zip}}. We include a topology file, | ||
| BOX 1 | | | BOX 1 | | ||
------------------------------------------------ | ------------------------------------------------ | ||
Line 126: | Line 126: | ||
-------------------------------------------------------------------------------- | -------------------------------------------------------------------------------- | ||
******************************************************************************** | ******************************************************************************** | ||
+ | ------------------------------------------------ | ||
+ | | BOX 2 | | ||
+ | ------------------------------------------------ | ||
+ | ******************************************************************************** | ||
+ | Average Energy [Hartrees]: | ||
+ | Average number of molecules: | ||
+ | Average Volume [angstroms**3]: | ||
+ | | ||
+ | -------------------------------------------------------------------------------- | ||
+ | -------------------------------------------------------------------------------- | ||
+ | Move Data for Molecule Type 1 | ||
+ | -------------------------------------------------------------------------------- | ||
+ | Swap Moves into this box Attempted | ||
+ | 1 0 0.000 | ||
+ | Growths | ||
+ | 1 1 | ||
+ | Total | ||
+ | 1 0 0.000 | ||
+ | ------------------------------------------------------------------------------- | ||
+ | Biased Move Data | ||
+ | -------------------------------------------------------------------------------- | ||
+ | ******************************************************************************** | ||
+ | |||
Additionally, | Additionally, |
howto/gemc.txt · Last modified: 2024/01/03 13:07 by oschuett