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)
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----------------------------------------------
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arch bin testsuite build src
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------------------------------------------
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tests README.md tools POTCARS runtest makefile
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------------------
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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`
vasp 6.4.2压缩包/安装包
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vasp 6.4.2压缩包/安装包 （2000个子文件） 
INCAR.0 145B INCAR.3.2E4W 577B INCAR.5.2E4W 341B INCAR.1.ACCURATE 136B INCAR.1.ACCURATE 136B INCAR.2.ACFDT 182B INCAR.2.ACFDT 140B INCAR.2.ACFDT 135B INCAR.2.ACFDT 101B INCAR.2.AEKLI 204B INCAR.2.AEKLI 196B INCAR.3.AEXXOEP 210B INCAR.3.AEXXOEP 201B geteigenval.awk 545B vdw_kernel.bindat 153KB vdw_kernel.bindat 153KB INCAR.4.BSE 255B INCAR.7.BSE 255B INCAR.4.BSE 234B INCAR.9.BSE_q2 278B INCAR.5.BSE_q2 276B INCAR.6.BSE_q3 277B INCAR.6.BSE_TDA 261B INCAR.3.BSE_TDA 260B INCAR.3.BSE_TDA 239B locproj.tab.c 57KB lex.yy.c 47KB getshmem.c 6KB dclock_.c 2KB timing_ds20.c 2KB timing_.c 2KB timing.c 2KB dclock_ds20.c 1KB dclock.c 1KB derrf_t3d.c 494B dclock_simple.c 428B serrf.c 385B derrf.c 330B derrf_.c 305B yywrap.c 161B call_compare 1KB INCAR.7.CHI 329B INCAR.8.CHI 206B compare_numbertable_old 3KB fast.conf 360B all.conf 285B fftlib.cpp 23KB functions.cpp 4KB basis.cpp 2KB sites.cpp 592B radial.cpp 24B INCAR.3.CRPA 808B INCAR.3.CRPA 796B INCAR.3.CRPA 792B INCAR.3.CRPA 370B INCAR.3.CRPA 369B INCAR.5.CRPA 305B historyPOTCAR.dat 636B INCAR.2.DFT 345B INCAR.1.DFT 314B INCAR.2.DFT 237B INCAR.1.DFT 232B INCAR.1.DFT 232B INCAR.1.DFT 220B INCAR.1.DFT 220B INCAR.1.DFT 219B INCAR.1.DFT 219B INCAR.1.DFT 209B INCAR.1.DFT 207B INCAR.1.DFT 180B INCAR.1.DFT 175B INCAR.2.DFT 172B INCAR.1.DFT 164B INCAR.1.DFT 163B INCAR.1.DFT 160B INCAR.1.DFT 159B INCAR.1.DFT 159B INCAR.2.DFT 159B INCAR.2.DFT 157B INCAR.2.DFT 157B INCAR.2.DFT 157B INCAR.1.DFT 157B INCAR.1.DFT 157B INCAR.1.DFT 155B INCAR.1.DFT 154B INCAR.1.DFT 154B INCAR.1.DFT 151B INCAR.1.DFT 151B INCAR.1.DFT 149B INCAR.1.DFT 148B INCAR.1.DFT 146B INCAR.1.DFT 146B INCAR.1.DFT 145B INCAR.1.DFT 145B INCAR.1.DFT 144B INCAR.1.DFT 142B INCAR.2.DFT 141B INCAR.1.DFT 141B INCAR.1.DFT 141B INCAR.1.DFT 136B共 2000 条
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