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About this document ------------------------------------------------------------------------ This document describes how to tests your build of VASP.6.X. It closely follows the information you will find at: http://www.vasp.at/wiki/index.php/Validation_tests If you can access the aformentioned link we recommend you do so right now and forget about this document (since the information on our wiki is more complete and up-to-date), if not, please continue reading. # 1. The VASP testsuite ------------------------------------------------------------------------ The VASP testsuite is located in `root/testsuite` where `root` is the root directory of the build system. vasp.X.X.X (root directory) | ---------------------------------------------- | | | | | arch bin testsuite build src | ------------------------------------------ | | | | | | tests README.md tools POTCARS runtest makefile | ------------------ | | | test1 test2 ... testN * `testsuite/` Testsuite root directory. Holds several subdirectories and the main bash-script `runtest` that runs the tests and validates the results. * `testsuite/tests` Holds a whole bunch of subdirectories that in turn contain the input files (`INCAR.?.*`, `KPOINTS`, and `POSCAR`), and reference output (`OUTCAR.ref`, `OSZICAR.ref` etc.) for the test calculations. * `testsuite/POTCARS` Holds the `POTCAR` files (potentials), one for each individual test calculation. The naming convention for these files is: `POTCAR.name-of-test-subdirectory` * `testsuite/tools` Contains a bash-script (`call_compare`) and a Fortran source file (`compare_numbertable_new.f90`). The latter is compiled as: $(FC) -o compare_numbertable_new compare_numbertable_new.f90 where `$(FC)` is the Fortran compiler binary path that has to be set in `root/makefile.include` (see Sec. 3.2 of`root/README.md`). * `testsuite/runtest` Main execution script that orchestrates which tests are executed based on set environment variables. * `testsuite/makefile` Autoconf makefile containing some simple rules that either compile `compare_numbertable_new.f90` (`make numbertable`), execute a small selection of tests (`make test`) or execute all test (`make test_all`). # 2. Running the tests ------------------------------------------------------------------------ ## 2.1 Run the tests with `make` (recommended) After building the `vasp_std`, `vasp_gam`, and `vasp_ncl` executables (e.g. by means of `make all`), you can test your build by means of: make test (either in `root` or `root/testsuite`). The above will run a subset of tests from the testsuite (the so-called `FAST CATEGORY` of tests) that will take roughly 1.5 hours to complete on 4 cores. The full testsuite may be executed by means of: make test_all The output of the tests (`stdout+stderr`) is written to `root/testsuite/testsuite.log`. Tests that fail write an `ERROR` to `root/testsuite/testsuite.log` and the tests that were not passed successfully will be listed at the end of this file (and `make` will exit in error). To clean up after running the testsuite, execute: make cleantest in `root/testsuite`. ## 2.2 Configuring the testsuite manually The testsuite may be manually configured by means of a several environment variables (with the naming convention: `VASP_TESTSUITE_*`). * `VASP_TESTSUITE_EXE_STD`: The command that runs the standard version of VASP. Default: VASP_TESTSUITE_EXE_STD="mpirun -np 4 root/bin/vasp_std" **N.B.**: Specify the absolute path your *standard* executable (e.g. `vasp_std` or `vasp_gpu`). * `VASP_TESTSUITE_EXE_GAM`: The command that runs the gamma-only version of VASP. Default: VASP_TESTSUITE_EXE_GAM="mpirun -np 4 root/bin/vasp_gam" **N.B.**: Specify the absolute path to your *gamma-only* executable (e.g. `vasp_gam`). * `VASP_TESTSUITE_EXE_NCL`: The command that runs the non-collinear version of VASP. Default: VASP_TESTSUITE_EXE_NCL="mpirun -np 4 root/bin/vasp_ncl" **N.B.**: Specify the absolute path to your *non-collinear* executable (e.g. `vasp_ncl` or `vasp_gpu_ncl`). * `VASP_TESTSUITE_CUDA`: Set `VASP_TESTSUITE_CUDA=Y` to exclude all tests that can not be executed with the CUDA-GPU port of VASP. Default: VASP_TESTSUITE_CUDA= * `VASP_TESTSUITE_INCAR_PREPEND`: Additional INCAR tags used for every execution of VASP in the testsuite. Default: VASP_TESTSUITE_INCAR_PREPEND= * `VASP_TESTSUITE_TESTS`: Selection of tests to be executed. Default: VASP_TESTSUITE_TESTS= **N.B.**: A convenient way to execute a specific test is to set `VASP_TESTSUITE_TESTS` to a particular test, e.g. by means of: export VASP_TESTSUITE_TESTS="bulk_GaAs_ACFDT" and to run `make test` from the `root` or `root/testsuite` directory. * `VASP_TESTSUITE_SKIP_TESTS`: Selection of tests to be skipped. Default: VASP_TESTSUITE_SKIP_TESTS= * `VASP_TESTSUITE_POTENTIALS`: Path to the POTCAR files. Default: VASP_TESTSUITE_POTENTIALS=root/testsuite/POTCARS * #### CATEGORIES: A variety of environment variables can be set to run or exclude tests belonging to specific categories. Default: not set For instance: * `VASP_TESTSUITE_SKIP_LREAL`: Skips all tests that use the real space PAW projection scheme (LREAL/=F) if set to: `Y`, i.e., export VASP_TESTSUITE_SKIP_LREAL=Y or * `VASP_TESTSUITE_RUN_LREAL`: Runs only tests that use the real space PAW projection scheme (`LREAL=A` or `LREAL=`.TRUE.) if set to: `Y`. export VASP_TESTSUITE_RUN_LREAL=Y The following variables may be set to skip categories of tests: * `VASP_TESTSUITE_SKIP_NOCUDA`: Skip all tests that can not be excuted with the CUDA-GPU port. * `VASP_TESTSUITE_SKIP_HYB`: Skip all hybrid functional tests. * `VASP_TESTSUITE_SKIP_GAMMA`: Skip all tests of the gamma-only version. * `VASP_TESTSUITE_SKIP_NCL`: Skip all tests of the non-collinear version. * `VASP_TESTSUITE_SKIP_SOC`: Skip all tests involving Spin-Orbit Coupling. * `VASP_TESTSUITE_SKIP_MD`: Skip all Molecular Dynamics tests. * `VASP_TESTSUITE_SKIP_TBMD`: Skip all constrained molecular dynamics tests. * `VASP_TESTSUITE_SKIP_RPA`: Skip all tests that involve the Random-Phase Approximation (GW and ACFDT). * `VASP_TESTSUITE_SKIP_GW`: Skip all GW tests. * `VASP_TESTSUITE_SKIP_ACFDT`: Skip all ACFDT tests. * `VASP_TESTSUITE_SKIP_CRPA`: Skip all tests of the Constrained-RPA. * `VASP_TESTSUITE_SKIP_BSE`: Skip all Bethe-Salpeter-Equation tests. * `VASP_TESTSUITE_SKIP_NOSYM`: Skip all tests that do not use symmetry. * `VASP_TESTSUITE_SKIP_LREAL`: Skip all tests that use the real-space PAW projection scheme. * `VASP_TESTSUITE_SKIP_LRESP`: Skip all linear response tests. * `VASP_TESTSUITE_SKIP_PEAD`: Skip all tests that use the PEAD method. * `VASP_TESTSUITE_SKIP_NCORE1`: Skip all tests that may only be executed with `NCORE=1`. * `VASP_TESTSUITE_SKIP_WAN90`: Skip all tests that need to execute `wannier90`. The following variables may be set to run only tests that belong to a specific category (or categories): * `VASP_TESTSUITE_RUN_HYB` * `VASP_TESTSUITE_RUN_GAMMA` * `VASP_TESTSUITE_RUN_NCL` * `VASP_TESTSUITE_RUN_SOC` * `VASP_TESTSUITE_RUN_MD` * `VASP_TESTSUITE_RUN_TBMD` * `VASP_TESTSUITE_RUN_RPA` * `VASP_TESTSUITE_RUN_GW`