mirror of https://gitlab.com/QEF/q-e.git
129 lines
4.9 KiB
Plaintext
129 lines
4.9 KiB
Plaintext
These are instructions on how to run the examples for CP package.
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These examples try to exercise all the programs and features
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of the CP package.
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If you find that any relevant feature isn't being tested,
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please contact us (or even better, write and send us a new example).
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To run the examples, you should follow this procedure:
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1) Edit the "environment_variables" file from the main
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ESPRESSO directory, setting the following variables as needed:
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BIN_DIR = directory where ESPRESSO executables reside
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PSEUDO_DIR = directory where pseudopotential files reside
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TMP_DIR = directory to be used as temporary storage area
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If you have downloaded the full ESPRESSO distribution, you may set
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BIN_DIR=$TOPDIR/bin and PSEUDO_DIR=$TOPDIR/pseudo, where $TOPDIR is
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the root of the ESPRESSO source tree.
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TMP_DIR must be a directory you have read and write access to, with
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enough available space to host the temporary files produced by the
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example runs, and possibly offering high I/O performance (i.e.,
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don't use an NFS-mounted directory).
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2) If you want to test the parallel version of ESPRESSO, you will
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usually have to specify a driver program (such as "poe" or "mpirun")
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and the number of processors. This can be done by editing PARA_PREFIX
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and PARA_POSTFIX variables (in the "environment_variables" file).
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Parallel executables will be run by a command like this:
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$PARA_PREFIX cp.x $PARA_POSTFIX < file.in > file.out
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For example, if the command line is like this (as for an IBM SP):
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poe cp.x -procs 4 < file.in > file.out
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you should set PARA_PREFIX="poe", PARA_POSTFIX="-procs 4".
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See section "Running on parallel machines" of the user guide for details.
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Furthermore, if your machine does not support interactive use, you
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must run the commands specified below through the batch queueing
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system installed on that machine. Ask your system administrator
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for instructions.
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3) To run a single example, go to the corresponding directory (for
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instance, "example/example01") and execute:
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./run_example
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(except for example 04, see below)
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This will create a subdirectory "results", containing the input and
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output files generated by the calculation.
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Some examples take only a few seconds to run, while others may
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require several minutes depending on your system.
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4) In each example's directory, the "reference" subdirectory contains
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verified output files, that you can check your results against.
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The reference results were generated on a Linux PC with Intel compiler.
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On different architectures the precise numbers could be slightly
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different, in particular if different FFT dimensions are
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automatically selected. For this reason, a plain "diff" of your
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results against the reference data doesn't work, or at least, it
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requires human inspection of the results.
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-----------------------------------------------------------------------
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LIST AND CONTENT OF THE EXAMPLES
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example01:
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This example shows how to use cp.x to perform molecular dynamics
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simulation of SiO2.
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example02:
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This example shows how to use cp.x to perform molecular dynamics
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simulation of H2O.
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example03:
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This example shows how to use cp.x to perform molecular dynamics
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simulation of NH3.
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example04:
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This example shows how to use cp.x to perform molecular dynamics
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simulation of medium to large systems.
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This example consists in calculations with 32, 64, 128, 256 water
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molecules and takes a long time to execute. To run a calculation
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with up to N molecules, use:
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./run_example N
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Note that "./run_example" alone does nothing.
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example05:
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This example shows how to use cp.x to calculate Wannier functions
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and to perform dynamics with an external electric field.
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(contributed by Manu Sharma)
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example06:
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Additional example of calculation of Wannier functions with cp.x,
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using the Jacobi Rotation algorithm for localizing Wannier functions
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(contributed by IRRMA, Lausanne)
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example07:
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This example shows how to use cp.x to perform TPSS metaGGA calculations
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for C4H6
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example08:
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This example shows how to perform Born-Oppenheimer molecular dynamics
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with conjugate gradient algorithm for the electronic states and
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ensemble-DFT for treating metallic systems.
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It is a simple Si dimer.
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example09:
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This example shows how to use cp.x to perform molecular dynamics
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in the presence of an electric field described through the
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modern theory of the polarization. The example shows how to
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calculate high-frequency and static dielectric constants and
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Born effective charges.
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Additional feature-specific examples:
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autopilot-example:
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This example (a water molecule) shows how to use cp.x to perform
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molecular dynamics with variable parameters using AUTOPILOT.
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Restart_example:
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This example shows how to use cp.x together with pw.x
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to perform an electronic minimization at Gamma for SiO2.
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