ML OUTBLOCK: Difference between revisions
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Description: Output distance in number of steps for molecular-dynamics simulations with machine-learned force fields in prediction-only mode ({{TAGO|ML_MODE|run}}). | Description: Output distance in number of steps for molecular-dynamics simulations with machine-learned force fields in prediction-only mode ({{TAGO|ML_MODE|run}}). | ||
{{NB|important|This tag is only available as of VASP.6.4.0. Unfortunately, the implementation of this feature was incomplete before VASP.6.4.3. | {{NB|important|This tag is only available as of VASP.6.4.0. Unfortunately, the implementation of this feature was incomplete before VASP.6.4.3. In {{VASP}} versions prior to 6.4.3 there was still substantial remaining per-time-step output, in particular in {{FILE|vasprun.xml}} and {{FILE|vaspout.h5}}. If possible, please use VASP.6.4.3 or higher for production runs with potentially large file output.}} | ||
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By default {{VASP}} writes all results at every molecular-dynamics step ({{TAGO|ML_OUTBLOCK|1}}). However, this may become inefficient when running long trajectories in production runs with a machine-learned force field in prediction-only mode ({{TAGO|ML_MODE|run}}). This is particularly true if the force field supports the fast execution mode, i.e., refitting was performed with {{TAGO|ML_MODE|refit}}. Then, depending on the system size, writing output each time step may hinder performance, cause heavy I/O load and create unnecessary large files. In order to circumvent these problems {{TAGO|ML_OUTBLOCK|n}} instructs {{VASP}} to write screen and file output only every <code>n</code> time steps. | By default {{VASP}} writes all results at every molecular-dynamics step ({{TAGO|ML_OUTBLOCK|1}}). However, this may become inefficient when running long trajectories in production runs with a machine-learned force field in prediction-only mode ({{TAGO|ML_MODE|run}}). This is particularly true if the force field supports the fast execution mode, i.e., refitting was performed with {{TAGO|ML_MODE|refit}}. Then, depending on the system size, writing output each time step may hinder performance, cause heavy I/O load and create unnecessary large files. In order to circumvent these problems {{TAGO|ML_OUTBLOCK|n}} instructs {{VASP}} to write screen and file output only every <code>n</code> time steps. | ||
Revision as of 20:01, 20 March 2024
ML_OUTBLOCK = [integer]
Default: ML_OUTBLOCK = 1
Description: Output distance in number of steps for molecular-dynamics simulations with machine-learned force fields in prediction-only mode (ML_MODE = run).
| Important: This tag is only available as of VASP.6.4.0. Unfortunately, the implementation of this feature was incomplete before VASP.6.4.3. In VASP versions prior to 6.4.3 there was still substantial remaining per-time-step output, in particular in vasprun.xml and vaspout.h5. If possible, please use VASP.6.4.3 or higher for production runs with potentially large file output. |
By default VASP writes all results at every molecular-dynamics step (ML_OUTBLOCK = 1). However, this may become inefficient when running long trajectories in production runs with a machine-learned force field in prediction-only mode (ML_MODE = run). This is particularly true if the force field supports the fast execution mode, i.e., refitting was performed with ML_MODE = refit. Then, depending on the system size, writing output each time step may hinder performance, cause heavy I/O load and create unnecessary large files. In order to circumvent these problems ML_OUTBLOCK = n instructs VASP to write screen and file output only every n time steps.
In order to further increase the efficiency, calculation and output of pair-correlation functions can be completely switched off by setting ML_OUTPUT_MODE = 0.
| Warning: This tag will potentially override defaults and INCAR values of NBLOCK! NBLOCK will be automatically set to the maximum of ML_OUTBLOCK and NBLOCK. |
Related tags and articles
ML_LMLFF, ML_MODE, ML_LFAST, ML_IERR, ML_OUTPUT_MODE, NBLOCK