mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 22:45:16 -04:00
Compare commits
1 commit
| Author | SHA1 | Date | |
|---|---|---|---|
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757bb76a80 |
2443 changed files with 78162 additions and 270327 deletions
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@ -10,6 +10,3 @@ docs/CP2K_INPUT
|
|||
.git*
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||||
*~
|
||||
\#*\#
|
||||
/install
|
||||
/spack
|
||||
/spack_cache
|
||||
|
|
|
|||
5
.gitattributes
vendored
5
.gitattributes
vendored
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@ -1,4 +1,5 @@
|
|||
CODEOWNERS export-ignore
|
||||
.gitattributes export-ignore
|
||||
.git-blame-ignore-revs export-ignore
|
||||
.gitignore export-ignore
|
||||
.gitmodules export-ignore
|
||||
.pre-commit-config.yaml export-ignore
|
||||
.github/** export-ignore
|
||||
|
|
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|||
11
.gitignore
vendored
11
.gitignore
vendored
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@ -1,16 +1,18 @@
|
|||
# base directory structure
|
||||
/bin/
|
||||
/build*/
|
||||
/doxygen/
|
||||
/exe/
|
||||
/install*/
|
||||
/lib/
|
||||
/obj/
|
||||
/bin/
|
||||
/doxygen/
|
||||
/regtesting/
|
||||
/install/
|
||||
|
||||
# ignore former git submodules
|
||||
/tools/prettify/fprettify
|
||||
|
||||
# ignore local arch files not meant to be shared
|
||||
/arch/local*
|
||||
|
||||
# ensure people are not accidentally committing an old .svnignore when copying their stuff
|
||||
.svnignore
|
||||
|
||||
|
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@ -98,7 +100,6 @@ build*/
|
|||
# Spack
|
||||
build-*
|
||||
.spack_patched
|
||||
/spack*/
|
||||
|
||||
### CMake Patch ###
|
||||
# External projects
|
||||
|
|
|
|||
690
CMakeLists.txt
690
CMakeLists.txt
File diff suppressed because it is too large
Load diff
73
CODEOWNERS
73
CODEOWNERS
|
|
@ -1,73 +0,0 @@
|
|||
# Top-level files
|
||||
/* @cp2k/cp2k-admins
|
||||
|
||||
# Data
|
||||
/data/ @mkrack @juerghutter
|
||||
|
||||
# CMake
|
||||
/cmake/ @mkrack @mtaillefumier @RMeli
|
||||
/CMakeLists.txt @mkrack @mtaillefumier @RMeli
|
||||
|
||||
# Spack
|
||||
/tools/spack/ @mkrack @mtaillefumier @RMeli
|
||||
/make_cp2k.sh @mkrack @mtaillefumier @RMeli
|
||||
|
||||
# Toolchain
|
||||
/tools/toolchain/ @mkrack @oschuett
|
||||
|
||||
# Testing + Conventions
|
||||
/tools/conventions/ @mkrack @oschuett
|
||||
/tools/precommit/ @mkrack @oschuett
|
||||
/tools/dashboard/ @mkrack @oschuett
|
||||
/tools/docker/ @mkrack @oschuett
|
||||
|
||||
# Load bearing APIs and files
|
||||
/src/fm/ @fstein93 @oschuett
|
||||
/src/pw/ @fstein93 @oschuett
|
||||
/src/pw_env/ @fstein93 @oschuett
|
||||
/src/mpiwrap/ @fstein93 @oschuett
|
||||
/src/dbm/ @fstein93 @oschuett
|
||||
/src/dbt/ @fstein93 @oschuett
|
||||
/src/dbx/ @fstein93 @oschuett
|
||||
/src/base/ @fstein93 @oschuett
|
||||
/src/start/ @fstein93 @oschuett
|
||||
/src/f77_interface.F @fstein93 @oschuett
|
||||
/tests/do_regtest.py @fstein93 @oschuett
|
||||
/tests/matcher_classes.py @fstein93 @oschuett
|
||||
|
||||
# Offload + Grid
|
||||
/src/offload/ @mtaillefumier @oschuett
|
||||
/src/grid/ @mtaillefumier @oschuett
|
||||
|
||||
# SIRIUS
|
||||
/src/sirius_interface.F @mtaillefumier @RMeli
|
||||
/src/*pwdft* @mtaillefumier @RMeli
|
||||
|
||||
# DLA-Future
|
||||
/src/fm/*dlaf* @RMeli @mtaillefumier
|
||||
|
||||
# PAO
|
||||
/src/pao_* @oschuett
|
||||
/tools/pao-ml/ @oschuett
|
||||
|
||||
# Path integrals and NNP
|
||||
/src/motion/pint_* @hforbert
|
||||
/src/motion/helium_* @hforbert
|
||||
/src/nnp_* @hforbert
|
||||
|
||||
# Dispersion + tblite
|
||||
/src/qs_dispersion_* @jpoto
|
||||
/src/tblite_* @jpoto
|
||||
|
||||
# NEGF
|
||||
/src/negf_* @dryndyk
|
||||
|
||||
# Post Hartree-Fock
|
||||
/src/mp2_* @JWilhelm @fstein93
|
||||
/src/rpa_* @JWilhelm @fstein93
|
||||
/src/gw_* @JWilhelm @fstein93
|
||||
|
||||
# Post SCF
|
||||
/src/qs_scf_post_* @marci73 @juerghutter
|
||||
|
||||
#EOF
|
||||
|
|
@ -1 +0,0 @@
|
|||
./docs/development/onboarding.md
|
||||
52
INSTALL.md
52
INSTALL.md
|
|
@ -10,33 +10,12 @@ For more details on downloading CP2K, see <https://www.cp2k.org/download>.
|
|||
|
||||
## 2. Install prerequisites
|
||||
|
||||
### Method 1: make_cp2k.sh
|
||||
The easiest way to build CP2K with all its dependencies is as a
|
||||
[Docker container](./tools/docker/README.md).
|
||||
|
||||
The easiest way to build CP2K with its dependencies is via the `make_cp2k.sh` script, which builds
|
||||
CP2K using Spack and CMake locally within the CP2K_ROOT folder.
|
||||
|
||||
The script can either be sourced with:
|
||||
|
||||
```shell
|
||||
source ./make_cp2k.sh
|
||||
```
|
||||
|
||||
or run in a subshell with:
|
||||
|
||||
```shell
|
||||
./make_cp2k.sh
|
||||
```
|
||||
|
||||
You can run the following command to get information about how to use this script:
|
||||
|
||||
```shell
|
||||
./make_cp2k.sh --help
|
||||
```
|
||||
|
||||
Note: it is recommended to install podman to take advantage of a spack cache. This will accelerate
|
||||
the build of the CP2K dependencies with Spack significantly.
|
||||
|
||||
### Method 2: Toolchain
|
||||
CP2K supports GPU acceleration via CUDA (for NVIDIA GPUs), HIP/ROCm (for AMD GPUs), and OpenCL (for
|
||||
a range of devices). If you wish to build with GPU support, please ensure to review sections 2i
|
||||
(CUDA), 2w (ROCm/HIP), and 2x (OpenCL) in this document for detailed instructions.
|
||||
|
||||
Alternatively, the [toolchain script](./tools/toolchain/install_cp2k_toolchain.sh) can also be run
|
||||
directly.
|
||||
|
|
@ -52,35 +31,18 @@ cd tools/toolchain/
|
|||
./install_cp2k_toolchain.sh --help
|
||||
```
|
||||
|
||||
CP2K supports GPU acceleration via CUDA (for NVIDIA GPUs), HIP/ROCm (for AMD GPUs), and OpenCL (for
|
||||
a range of devices). If you wish to build with GPU support, please see the
|
||||
[manual](https://manual.cp2k.org/trunk/technologies/accelerators/index.html).
|
||||
|
||||
- Launch toolchain script (example option choice for NVIDIA/CUDA):
|
||||
|
||||
```shell
|
||||
./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
|
||||
--with-fftw=system --enable-cuda
|
||||
--with-fftw=system --with-reflapack=no --enable-cuda
|
||||
```
|
||||
|
||||
- For AMD/ROCm/HIP support, use:
|
||||
|
||||
```shell
|
||||
./install_cp2k_toolchain.sh --with-libxsmm=install --with-openblas=system \
|
||||
--with-fftw=system --enable-hip
|
||||
```
|
||||
|
||||
- Build and install CP2K with prepared toolchain environment:
|
||||
|
||||
```shell
|
||||
./build_cp2k.sh
|
||||
```
|
||||
|
||||
It is also available to make installed program and dependencies outside the source tree:
|
||||
|
||||
```shell
|
||||
./install_cp2k_toolchain.sh --install-dir=/opt/cp2k/toolchain
|
||||
./build_cp2k.sh --prefix /opt/cp2k
|
||||
--with-fftw=system --with-reflapack=no --enable-hip
|
||||
```
|
||||
|
||||
## 3. Compile
|
||||
|
|
|
|||
|
|
@ -37,14 +37,11 @@ help on git, see [Git Tips & Tricks](https://github.com/cp2k/cp2k/wiki/Git-Tips-
|
|||
|
||||
## Install CP2K
|
||||
|
||||
CP2K manual provides installation instructions for below available methods:
|
||||
|
||||
- [Build from Source](https://manual.cp2k.org/trunk/getting-started/build-from-source.html)
|
||||
- [Build with Spack](https://manual.cp2k.org/trunk/getting-started/build-with-spack.html)
|
||||
- [Install from Distribution](https://manual.cp2k.org/trunk/getting-started/distributions.html)
|
||||
The easiest way to build CP2K with all of its dependencies is as a
|
||||
[Docker container](./tools/docker/README.md).
|
||||
|
||||
For building CP2K from scratch, including GPU acceleration for NVIDIA (CUDA), AMD (HIP/ROCm), or
|
||||
OpenCL devices, also see the [installation instructions](./INSTALL.md).
|
||||
OpenCL devices, see the [installation instructions](./INSTALL.md).
|
||||
|
||||
## Links
|
||||
|
||||
|
|
|
|||
1
REVISION
Normal file
1
REVISION
Normal file
|
|
@ -0,0 +1 @@
|
|||
git:5e54ba2
|
||||
|
|
@ -1,457 +0,0 @@
|
|||
&GLOBAL
|
||||
PREFERRED_DIAG_LIBRARY ELPA
|
||||
PRINT_LEVEL low
|
||||
PROJECT H2O-128_md
|
||||
RUN_TYPE MD
|
||||
&END GLOBAL
|
||||
|
||||
&MOTION
|
||||
&MD
|
||||
ENSEMBLE NVE
|
||||
STEPS 4
|
||||
TEMPERATURE 300.0
|
||||
TIMESTEP 0.5
|
||||
&END MD
|
||||
&END MOTION
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD Quickstep
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 480
|
||||
REL_CUTOFF 60
|
||||
&END MGRID
|
||||
&PRINT
|
||||
&HIRSHFELD off
|
||||
&END HIRSHFELD
|
||||
&MULLIKEN off
|
||||
&END MULLIKEN
|
||||
&END PRINT
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-14
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 20
|
||||
SCF_GUESS atomic
|
||||
&OT on
|
||||
MINIMIZER CG
|
||||
PRECONDITIONER FULL_SINGLE_INVERSE
|
||||
&END OT
|
||||
&OUTER_SCF on
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 3
|
||||
&END OUTER_SCF
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 15.6404 15.6404 15.6404
|
||||
&END CELL
|
||||
# 128 H2O (TIP5P,1bar,300K) a = 15.6404
|
||||
&COORD
|
||||
O 4.963362 8.433745 6.522726
|
||||
O 8.071195 10.247451 13.276063
|
||||
O 13.850862 12.652854 15.313528
|
||||
O 10.628770 14.045936 13.059901
|
||||
O 6.325463 12.328145 3.498946
|
||||
O 3.583600 12.446390 8.539707
|
||||
O 14.871126 15.358423 8.766155
|
||||
O 13.901523 10.863702 1.750201
|
||||
O 14.067166 0.862917 3.662820
|
||||
O 10.133858 15.114355 5.659292
|
||||
O 12.335899 11.027651 13.245276
|
||||
O 11.020881 3.916524 5.030404
|
||||
O 9.394684 6.531654 5.826834
|
||||
O 11.080390 7.885268 7.198950
|
||||
O 8.896688 8.249600 3.615318
|
||||
O 7.353156 1.137779 5.346406
|
||||
O 14.726780 7.918215 10.773641
|
||||
O 1.861458 11.989979 2.208095
|
||||
O 5.043121 6.543380 9.229162
|
||||
O 8.759694 11.116925 3.548469
|
||||
O 6.997656 8.373444 9.806165
|
||||
O 6.063005 12.809828 7.806901
|
||||
O 10.366591 5.779853 2.712706
|
||||
O 1.542969 4.767262 12.213947
|
||||
O 10.685570 14.507915 8.519941
|
||||
O 12.849421 13.198702 9.038657
|
||||
O 0.963120 14.402597 12.834647
|
||||
O 7.797670 4.829150 12.447033
|
||||
O 3.835427 3.788119 12.965881
|
||||
O 3.376860 4.479186 1.446663
|
||||
O 2.947460 1.489874 9.046559
|
||||
O 3.108796 14.723769 5.201095
|
||||
O 15.204514 8.599951 0.959433
|
||||
O 15.219684 4.238425 15.684030
|
||||
O 4.100649 1.057601 2.040112
|
||||
O 11.001052 2.229682 10.064311
|
||||
O 0.478278 0.949105 2.102755
|
||||
O 13.497545 5.548164 10.181923
|
||||
O 7.506276 1.277199 9.722916
|
||||
O 7.428299 4.380540 1.411980
|
||||
O 7.928952 14.363028 9.316256
|
||||
O 0.355839 11.996260 13.602596
|
||||
O 10.664734 7.760921 14.011072
|
||||
O 2.130951 6.397562 4.547882
|
||||
O 6.997688 7.117398 14.170903
|
||||
O 9.843852 1.807540 1.906473
|
||||
O 4.765738 9.146359 2.409067
|
||||
O 4.102297 1.274905 6.068037
|
||||
O 15.014340 11.743955 4.053518
|
||||
O 12.695114 13.021970 5.787211
|
||||
O 13.858302 3.507332 4.146316
|
||||
O 7.022070 10.109293 7.424303
|
||||
O 5.539291 5.159365 2.927469
|
||||
O 9.768643 11.517745 11.838411
|
||||
O 10.503632 1.060928 12.343495
|
||||
O 5.637836 14.137294 5.298814
|
||||
O 13.230577 15.494257 12.417538
|
||||
O 10.087712 12.367132 5.676113
|
||||
O 3.823444 11.248314 3.611973
|
||||
O 2.764628 9.932668 12.219621
|
||||
O 6.337327 1.214539 14.384465
|
||||
O 9.932541 13.322345 2.141626
|
||||
O 8.026468 1.856250 12.446566
|
||||
O 12.678267 4.212245 7.543967
|
||||
O 13.171058 4.494997 1.771265
|
||||
O 1.270597 13.402991 7.043142
|
||||
O 2.561666 15.503539 15.004783
|
||||
O 9.418846 5.882450 0.091388
|
||||
O 13.279532 8.467153 13.191095
|
||||
O 14.784685 10.103797 9.128104
|
||||
O 5.420783 3.626432 15.485019
|
||||
O 5.484596 2.586023 3.716333
|
||||
O 13.407464 7.649770 5.701169
|
||||
O 14.491627 2.828827 13.502603
|
||||
O 6.975558 5.474364 6.932584
|
||||
O 3.311237 6.301528 6.829047
|
||||
O 0.998842 3.600800 9.862514
|
||||
O 9.866483 10.306933 7.180898
|
||||
O 2.074137 10.679976 15.509320
|
||||
O 11.018416 9.906723 0.630304
|
||||
O 1.183950 1.843702 7.098684
|
||||
O 14.873704 5.527544 6.848733
|
||||
O 2.173299 7.943131 2.110457
|
||||
O 4.449383 11.930616 11.079086
|
||||
O 1.710425 14.756574 10.096897
|
||||
O 6.694784 0.922595 1.239003
|
||||
O 4.564438 11.918442 15.363533
|
||||
O 5.477639 4.707670 11.065326
|
||||
O 11.342444 0.223097 3.577043
|
||||
O 7.426077 12.972512 11.521810
|
||||
O 11.491853 1.563182 7.107076
|
||||
O 4.794353 4.113581 6.561312
|
||||
O 11.305735 3.619278 0.282229
|
||||
O 1.481140 5.957409 8.624482
|
||||
O 0.119546 10.931817 6.783795
|
||||
O 2.484663 6.791214 15.186771
|
||||
O 13.950657 12.916459 11.346835
|
||||
O 6.051702 14.320089 13.213208
|
||||
O 2.417817 14.602343 2.749723
|
||||
O 3.040699 10.496700 6.149311
|
||||
O 8.648120 3.218837 3.744312
|
||||
O 5.305757 2.668899 9.163911
|
||||
O 6.031135 7.542813 4.011356
|
||||
O 15.264572 0.530244 15.103544
|
||||
O 1.202379 11.443873 10.338401
|
||||
O 14.305770 2.092612 10.350492
|
||||
O 7.239758 12.387106 14.813865
|
||||
O 7.341353 9.684340 0.723854
|
||||
O 5.857541 9.676357 11.912006
|
||||
O 15.332365 7.094962 14.318822
|
||||
O 10.447327 8.207812 9.585339
|
||||
O 9.866363 4.445989 10.955351
|
||||
O 13.658983 0.219428 6.214705
|
||||
O 7.322356 13.965677 1.578063
|
||||
O 0.644540 4.039583 5.338294
|
||||
O 11.742745 10.899134 8.906616
|
||||
O 0.863237 3.520934 2.306355
|
||||
O 12.841333 10.018102 4.330247
|
||||
O 8.609050 2.288503 7.430427
|
||||
O 11.067694 12.559978 15.366360
|
||||
O 11.923672 3.212040 13.107757
|
||||
O 11.306237 6.632227 11.461951
|
||||
O 12.437417 7.860470 2.936097
|
||||
O 1.645609 7.437039 11.743266
|
||||
O 10.045665 4.639989 7.951130
|
||||
O 3.297915 13.397525 13.230354
|
||||
O 2.464454 1.557718 12.716823
|
||||
O 4.302185 8.124888 13.787389
|
||||
H 4.581468 7.718593 7.031593
|
||||
H 5.435252 7.997984 5.813033
|
||||
H 8.381737 9.538324 13.839031
|
||||
H 7.875012 10.964336 13.879239
|
||||
H 14.014609 12.142905 16.106856
|
||||
H 14.391871 12.234836 14.643601
|
||||
H 10.739569 13.533892 13.861004
|
||||
H 10.132364 13.472919 12.475551
|
||||
H 5.425531 12.003488 3.468104
|
||||
H 6.310811 13.012792 4.167733
|
||||
H 2.831114 13.037692 8.558619
|
||||
H 3.397989 11.844750 7.818728
|
||||
H 14.215688 14.710076 8.508709
|
||||
H 14.915685 15.962115 8.024669
|
||||
H 14.442896 10.979475 2.531061
|
||||
H 13.131333 10.387571 2.060586
|
||||
H 13.235552 0.480036 3.383444
|
||||
H 14.167503 0.581424 4.572175
|
||||
H 9.268459 15.423495 5.391430
|
||||
H 10.724909 15.435978 4.978521
|
||||
H 12.682383 11.900242 13.058822
|
||||
H 11.530377 10.974348 12.730956
|
||||
H 10.862047 3.493530 5.874252
|
||||
H 11.866334 3.570906 4.744068
|
||||
H 10.010906 6.860110 6.481524
|
||||
H 9.772826 5.701645 5.536446
|
||||
H 10.713257 8.747058 7.002065
|
||||
H 10.930529 7.769221 8.137196
|
||||
H 9.008071 7.846692 4.476416
|
||||
H 9.404635 7.694874 3.023287
|
||||
H 7.885169 1.417698 6.091281
|
||||
H 6.462912 1.407047 5.572662
|
||||
H 14.465524 8.122806 11.671483
|
||||
H 14.387942 7.036249 10.620165
|
||||
H 1.079976 11.549099 2.541476
|
||||
H 1.854266 11.812527 1.267515
|
||||
H 5.627954 7.254025 9.492195
|
||||
H 5.358566 6.280575 8.364489
|
||||
H 8.728012 10.160756 3.517346
|
||||
H 7.843327 11.389131 3.499416
|
||||
H 7.064983 9.034969 9.117627
|
||||
H 6.681536 8.854422 10.570991
|
||||
H 6.096247 13.255760 6.960573
|
||||
H 5.135401 12.812072 8.043075
|
||||
H 10.251809 4.879805 3.017615
|
||||
H 11.247569 6.019998 2.999828
|
||||
H 2.425379 4.423632 12.353605
|
||||
H 1.622138 5.706596 12.380127
|
||||
H 10.435334 14.464737 7.597038
|
||||
H 9.863861 14.392213 8.997057
|
||||
H 12.151749 13.846631 8.940295
|
||||
H 12.401656 12.354243 8.987406
|
||||
H 1.041376 14.716046 11.933616
|
||||
H 0.431193 15.065997 13.274178
|
||||
H 7.657165 5.609226 12.983662
|
||||
H 7.113550 4.871097 11.778862
|
||||
H 4.492907 4.226503 12.425723
|
||||
H 4.197120 3.813194 13.851760
|
||||
H 3.028991 5.174958 0.888880
|
||||
H 2.608925 4.123752 1.894070
|
||||
H 2.354380 1.561214 8.298628
|
||||
H 2.601814 2.111564 9.687076
|
||||
H 2.496453 14.284442 5.791230
|
||||
H 2.669671 14.716265 4.350599
|
||||
H 14.931000 9.483201 0.711861
|
||||
H 14.543448 8.311558 1.588759
|
||||
H 14.806603 3.662787 15.040418
|
||||
H 15.806913 4.791820 15.169104
|
||||
H 3.487941 1.365078 1.372072
|
||||
H 3.735668 0.223182 2.334673
|
||||
H 10.930358 1.492019 10.670189
|
||||
H 11.783438 2.701109 10.350422
|
||||
H 0.373431 0.943162 1.151333
|
||||
H -0.331325 0.562024 2.435836
|
||||
H 13.328483 5.602953 9.241365
|
||||
H 13.904987 4.690509 10.302961
|
||||
H 7.979807 1.447145 10.537237
|
||||
H 7.699278 0.361971 9.519594
|
||||
H 7.879980 3.677583 1.878957
|
||||
H 6.921010 4.830270 2.087726
|
||||
H 7.276262 13.850239 8.839522
|
||||
H 7.900170 14.017994 10.208643
|
||||
H 0.566590 12.917379 13.449771
|
||||
H 0.097504 11.663383 12.743127
|
||||
H 10.275806 6.980124 14.405182
|
||||
H 10.496386 7.665796 13.073607
|
||||
H 2.563595 6.556361 3.708934
|
||||
H 1.500251 7.112689 4.631806
|
||||
H 7.206023 7.863029 13.607998
|
||||
H 6.088301 7.261122 14.432801
|
||||
H 9.059286 1.416705 1.521847
|
||||
H 9.511490 2.498088 2.479979
|
||||
H 5.181015 8.567468 3.048333
|
||||
H 3.954045 8.698238 2.171213
|
||||
H 3.323672 1.528105 6.563885
|
||||
H 3.866094 0.442374 5.658975
|
||||
H 14.146610 12.079728 4.278314
|
||||
H 15.272574 11.219653 4.811577
|
||||
H 12.716562 12.455880 6.558777
|
||||
H 11.770411 13.059590 5.542791
|
||||
H 14.153945 2.652228 3.833869
|
||||
H 13.419264 3.899892 3.391747
|
||||
H 6.656515 10.977596 7.255036
|
||||
H 6.361994 9.501768 7.090470
|
||||
H 4.712486 5.080316 2.451678
|
||||
H 5.521694 4.441294 3.560158
|
||||
H 9.189146 10.923676 12.315377
|
||||
H 9.179345 12.154039 11.433330
|
||||
H 10.671879 0.186135 12.693725
|
||||
H 9.549978 1.142946 12.350583
|
||||
H 4.689829 14.268322 5.317390
|
||||
H 5.985844 14.953053 4.938731
|
||||
H 12.546401 14.844149 12.257863
|
||||
H 12.876821 16.308055 12.058620
|
||||
H 9.756019 13.254250 5.814793
|
||||
H 9.607961 12.048315 4.911635
|
||||
H 3.064895 11.422889 3.054873
|
||||
H 4.291140 10.542078 3.166190
|
||||
H 2.001271 10.248909 12.702851
|
||||
H 2.907174 10.590416 11.538974
|
||||
H 5.648267 1.877288 14.431286
|
||||
H 6.585421 1.061461 15.296193
|
||||
H 9.740490 12.519628 2.626387
|
||||
H 10.584255 13.059982 1.491498
|
||||
H 7.455032 1.571433 13.159709
|
||||
H 7.941730 2.809647 12.437319
|
||||
H 13.106722 3.411333 7.241976
|
||||
H 13.240150 4.919265 7.226727
|
||||
H 12.368225 4.300614 1.287626
|
||||
H 13.862495 4.466405 1.109956
|
||||
H 0.601526 14.024395 7.330255
|
||||
H 0.816229 12.561332 7.005843
|
||||
H 2.606189 15.728879 14.075552
|
||||
H 1.751050 15.909700 15.311648
|
||||
H 8.495514 5.631109 0.068638
|
||||
H 9.589849 6.084955 1.011160
|
||||
H 13.316729 9.402787 13.389684
|
||||
H 12.379524 8.213880 13.396205
|
||||
H 13.918259 10.505485 9.192801
|
||||
H 14.676156 9.235384 9.515806
|
||||
H 6.242915 3.976825 15.827883
|
||||
H 4.811725 3.679161 16.221565
|
||||
H 5.094286 2.686336 4.584564
|
||||
H 4.898319 1.984198 3.257728
|
||||
H 13.959261 6.906132 5.943560
|
||||
H 12.760208 7.707487 6.403991
|
||||
H 14.969381 3.387665 12.889672
|
||||
H 13.602198 2.792224 13.150740
|
||||
H 7.679644 4.993292 7.367401
|
||||
H 7.415258 5.972883 6.243836
|
||||
H 3.810284 5.488758 6.747876
|
||||
H 2.838344 6.376576 6.000209
|
||||
H 1.201385 4.317435 9.261147
|
||||
H 1.095921 3.984260 10.734160
|
||||
H 8.983144 9.978931 7.349300
|
||||
H 9.731317 11.166458 6.781926
|
||||
H 2.882211 11.167225 15.348581
|
||||
H 1.472398 10.982022 14.828945
|
||||
H 10.205799 9.598641 1.031516
|
||||
H 11.290942 9.189004 0.058604
|
||||
H 0.558492 1.215423 6.737713
|
||||
H 1.132569 2.597863 6.511459
|
||||
H 15.392637 5.068030 6.188591
|
||||
H 15.494223 5.717274 7.552430
|
||||
H 1.359386 8.375518 1.851964
|
||||
H 2.491619 7.530928 1.307342
|
||||
H 3.930723 12.466553 11.679082
|
||||
H 4.127627 12.165120 10.208619
|
||||
H 1.031873 14.870889 9.431517
|
||||
H 2.312758 15.486507 9.953288
|
||||
H 6.898133 0.021480 1.489743
|
||||
H 5.806915 1.068076 1.565740
|
||||
H 4.879440 12.531428 16.027803
|
||||
H 5.343283 11.696347 14.853331
|
||||
H 5.304646 5.468144 10.510363
|
||||
H 5.487486 3.966167 10.460093
|
||||
H 10.682669 0.812386 3.211437
|
||||
H 11.375385 -0.510655 2.963240
|
||||
H 6.968873 13.462683 12.205132
|
||||
H 6.748898 12.423743 11.126193
|
||||
H 11.398639 1.428458 8.050152
|
||||
H 10.636236 1.331547 6.745834
|
||||
H 5.559402 4.680155 6.660940
|
||||
H 4.741233 3.634449 7.388260
|
||||
H 10.965383 2.838195 0.718466
|
||||
H 10.526206 4.126248 0.055186
|
||||
H 2.151544 6.183022 7.979588
|
||||
H 1.693196 6.493418 9.388654
|
||||
H -0.065205 10.491692 7.613487
|
||||
H 0.934641 10.534254 6.477533
|
||||
H 1.612127 6.933760 14.819901
|
||||
H 3.084290 7.085600 14.501194
|
||||
H 14.370852 13.670525 11.760422
|
||||
H 13.655238 13.242663 10.496806
|
||||
H 5.117003 14.119782 13.262678
|
||||
H 6.094269 15.275850 13.243879
|
||||
H 1.684983 15.055245 2.332511
|
||||
H 2.318871 13.688619 2.482233
|
||||
H 3.301587 10.821578 5.287555
|
||||
H 3.569324 9.709332 6.279080
|
||||
H 9.402765 3.485324 4.269409
|
||||
H 8.068278 2.776805 4.364491
|
||||
H 5.849660 1.904585 9.354240
|
||||
H 4.458877 2.303173 8.908431
|
||||
H 5.856290 6.650150 3.713341
|
||||
H 6.956707 7.685055 3.813075
|
||||
H 14.578215 -0.136917 15.110099
|
||||
H 15.036706 1.101780 14.370293
|
||||
H 0.862260 12.331047 10.222329
|
||||
H 0.576388 10.884751 9.878239
|
||||
H 15.013369 2.687846 10.597944
|
||||
H 14.749248 1.349716 9.941024
|
||||
H 7.635604 12.750784 15.605874
|
||||
H 7.063281 13.149121 14.262122
|
||||
H 6.630981 10.323694 0.777061
|
||||
H 6.910682 8.837082 0.837471
|
||||
H 6.518696 10.163169 12.404063
|
||||
H 5.158628 10.311483 11.755901
|
||||
H 14.513415 7.228639 13.841660
|
||||
H 15.188680 7.517995 15.165361
|
||||
H 10.884896 7.694003 10.264136
|
||||
H 9.537008 8.263555 9.875929
|
||||
H 10.169920 3.541428 11.031858
|
||||
H 9.058984 4.472429 11.468839
|
||||
H 12.939998 0.748518 6.560183
|
||||
H 13.359162 -0.684568 6.310259
|
||||
H 6.806079 13.363518 2.113876
|
||||
H 8.230720 13.707514 1.734455
|
||||
H 1.376337 4.428271 4.859101
|
||||
H 0.026246 3.773603 4.657706
|
||||
H 11.202848 10.713245 9.674853
|
||||
H 11.207901 10.618858 8.163906
|
||||
H 0.837038 2.574495 2.447059
|
||||
H 0.139223 3.694244 1.704691
|
||||
H 13.344499 9.479144 4.940640
|
||||
H 12.047898 10.250105 4.812811
|
||||
H 8.179005 2.196707 8.280643
|
||||
H 8.921781 3.193061 7.416086
|
||||
H 11.996578 12.747212 15.501818
|
||||
H 11.029996 11.611989 15.239368
|
||||
H 11.753251 3.258077 14.048538
|
||||
H 11.376661 2.489403 12.799853
|
||||
H 10.727878 5.872638 11.392980
|
||||
H 12.187517 6.272930 11.359562
|
||||
H 12.694899 7.220715 3.599910
|
||||
H 12.399226 8.692890 3.407107
|
||||
H 1.995254 8.322850 11.839802
|
||||
H 0.706423 7.563149 11.608147
|
||||
H 10.003095 4.632780 8.907355
|
||||
H 10.980630 4.590207 7.752146
|
||||
H 3.257893 13.092363 14.136724
|
||||
H 2.487394 13.891684 13.107495
|
||||
H 2.594800 2.360087 13.222239
|
||||
H 3.067392 1.638961 11.977840
|
||||
H 4.204283 7.807066 12.889816
|
||||
H 4.120864 9.063058 13.730900
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET TZV2P-GTH
|
||||
POTENTIAL GTH-PBE-q1
|
||||
&END KIND
|
||||
&KIND O
|
||||
BASIS_SET TZV2P-GTH
|
||||
POTENTIAL GTH-PBE-q6
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -1,169 +0,0 @@
|
|||
&GLOBAL
|
||||
PREFERRED_DIAG_LIBRARY ELPA
|
||||
PRINT_LEVEL low
|
||||
PROJECT H2O-32_md
|
||||
RUN_TYPE MD
|
||||
&END GLOBAL
|
||||
|
||||
&MOTION
|
||||
&MD
|
||||
ENSEMBLE NVE
|
||||
STEPS 4
|
||||
TEMPERATURE 300.0
|
||||
TIMESTEP 0.5
|
||||
&END MD
|
||||
&END MOTION
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD Quickstep
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 480
|
||||
REL_CUTOFF 60
|
||||
&END MGRID
|
||||
&PRINT
|
||||
&HIRSHFELD off
|
||||
&END HIRSHFELD
|
||||
&MULLIKEN off
|
||||
&END MULLIKEN
|
||||
&END PRINT
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-14
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 20
|
||||
SCF_GUESS atomic
|
||||
&OT on
|
||||
MINIMIZER CG
|
||||
PRECONDITIONER FULL_SINGLE_INVERSE
|
||||
&END OT
|
||||
&OUTER_SCF on
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 3
|
||||
&END OUTER_SCF
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 9.8528 9.8528 9.8528
|
||||
&END CELL
|
||||
# 32 H2O (TIP5P,1bar,300K) a = 9.8528
|
||||
&COORD
|
||||
O 2.280398 9.146539 5.088696
|
||||
O 1.251703 2.406261 7.769908
|
||||
O 1.596302 6.920128 0.656695
|
||||
O 2.957518 3.771868 1.877387
|
||||
O 0.228972 5.884026 6.532308
|
||||
O 9.023431 6.119654 0.092451
|
||||
O 7.256289 8.493641 5.772041
|
||||
O 5.090422 9.467016 0.743177
|
||||
O 6.330888 7.363471 3.747750
|
||||
O 7.763819 8.349367 9.279457
|
||||
O 8.280798 3.837153 5.799282
|
||||
O 8.878250 2.025797 1.664102
|
||||
O 9.160372 0.285100 6.871004
|
||||
O 4.962043 4.134437 0.173376
|
||||
O 2.802896 8.690383 2.435952
|
||||
O 9.123223 3.549232 8.876721
|
||||
O 1.453702 1.402538 2.358278
|
||||
O 6.536550 1.146790 7.609732
|
||||
O 2.766709 0.881503 9.544263
|
||||
O 0.856426 2.075964 5.010625
|
||||
O 6.386036 1.918950 0.242690
|
||||
O 2.733023 4.452756 5.850203
|
||||
O 4.600039 9.254314 6.575944
|
||||
O 3.665373 6.210561 3.158420
|
||||
O 3.371648 6.925594 7.476036
|
||||
O 5.287920 3.270653 6.155080
|
||||
O 5.225237 6.959594 9.582991
|
||||
O 0.846293 5.595877 3.820630
|
||||
O 9.785620 8.164617 3.657879
|
||||
O 8.509982 4.430362 2.679946
|
||||
O 1.337625 8.580920 8.272484
|
||||
O 8.054437 9.221335 1.991376
|
||||
H 1.762019 9.820429 5.528454
|
||||
H 3.095987 9.107088 5.588186
|
||||
H 0.554129 2.982634 8.082024
|
||||
H 1.771257 2.954779 7.182181
|
||||
H 2.112148 6.126321 0.798136
|
||||
H 1.776389 7.463264 1.424030
|
||||
H 3.754249 3.824017 1.349436
|
||||
H 3.010580 4.524142 2.466878
|
||||
H 0.939475 5.243834 6.571945
|
||||
H 0.515723 6.520548 5.877445
|
||||
H 9.852960 6.490366 0.393593
|
||||
H 8.556008 6.860063 -0.294256
|
||||
H 7.886607 7.941321 6.234506
|
||||
H 7.793855 9.141028 5.315813
|
||||
H 4.467366 9.971162 0.219851
|
||||
H 5.758685 10.102795 0.998994
|
||||
H 6.652693 7.917443 3.036562
|
||||
H 6.711966 7.743594 4.539279
|
||||
H 7.751955 8.745180 10.150905
|
||||
H 7.829208 9.092212 8.679343
|
||||
H 8.312540 3.218330 6.528858
|
||||
H 8.508855 4.680699 6.189990
|
||||
H 9.742249 1.704975 1.922581
|
||||
H 8.799060 2.876412 2.095861
|
||||
H 9.505360 1.161677 6.701213
|
||||
H 9.920117 -0.219794 7.161006
|
||||
H 4.749903 4.186003 -0.758595
|
||||
H 5.248010 5.018415 0.403676
|
||||
H 3.576065 9.078451 2.026264
|
||||
H 2.720238 9.146974 3.273164
|
||||
H 9.085561 4.493058 9.031660
|
||||
H 9.215391 3.166305 9.749133
|
||||
H 1.999705 2.060411 1.927796
|
||||
H 1.824184 0.564565 2.081195
|
||||
H 7.430334 0.849764 7.438978
|
||||
H 6.576029 1.537017 8.482885
|
||||
H 2.415851 1.576460 8.987338
|
||||
H 2.276957 0.099537 9.289499
|
||||
H 1.160987 1.818023 4.140602
|
||||
H 0.350256 2.874437 4.860741
|
||||
H 5.768804 2.638450 0.375264
|
||||
H 7.221823 2.257514 0.563730
|
||||
H 3.260797 5.243390 5.962382
|
||||
H 3.347848 3.732214 5.988196
|
||||
H 5.328688 9.073059 5.982269
|
||||
H 5.007063 9.672150 7.334875
|
||||
H 4.566850 6.413356 3.408312
|
||||
H 3.273115 7.061666 2.963521
|
||||
H 3.878372 7.435003 6.843607
|
||||
H 3.884673 6.966316 8.283117
|
||||
H 5.918240 3.116802 5.451335
|
||||
H 5.355924 2.495093 6.711958
|
||||
H 5.071858 7.687254 10.185667
|
||||
H 6.106394 7.112302 9.241707
|
||||
H 1.637363 5.184910 4.169264
|
||||
H 0.427645 4.908936 3.301903
|
||||
H 9.971698 7.227076 3.709104
|
||||
H 10.647901 8.579244 3.629806
|
||||
H 8.046808 5.126383 2.213838
|
||||
H 7.995317 4.290074 3.474723
|
||||
H 1.872601 7.864672 7.930401
|
||||
H 0.837635 8.186808 8.987268
|
||||
H 8.314696 10.115534 2.212519
|
||||
H 8.687134 8.667252 2.448452
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET TZV2P-GTH
|
||||
POTENTIAL GTH-PBE-q1
|
||||
&END KIND
|
||||
&KIND O
|
||||
BASIS_SET TZV2P-GTH
|
||||
POTENTIAL GTH-PBE-q6
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
File diff suppressed because it is too large
Load diff
|
|
@ -1,265 +0,0 @@
|
|||
&GLOBAL
|
||||
PREFERRED_DIAG_LIBRARY ScaLAPACK
|
||||
PRINT_LEVEL low
|
||||
PROJECT H2O-64_md
|
||||
RUN_TYPE MD
|
||||
&END GLOBAL
|
||||
|
||||
&MOTION
|
||||
&MD
|
||||
ENSEMBLE NVE
|
||||
STEPS 4
|
||||
TEMPERATURE 300.0
|
||||
TIMESTEP 0.5
|
||||
&END MD
|
||||
&END MOTION
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD Quickstep
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 480
|
||||
REL_CUTOFF 60
|
||||
&END MGRID
|
||||
&PRINT
|
||||
&HIRSHFELD off
|
||||
&END HIRSHFELD
|
||||
&MULLIKEN off
|
||||
&END MULLIKEN
|
||||
&END PRINT
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-14
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 20
|
||||
SCF_GUESS atomic
|
||||
&OT on
|
||||
MINIMIZER CG
|
||||
PRECONDITIONER FULL_SINGLE_INVERSE
|
||||
&END OT
|
||||
&OUTER_SCF on
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 3
|
||||
&END OUTER_SCF
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 12.4138 12.4138 12.4138
|
||||
&END CELL
|
||||
# 64 H2O (TIP5P,1bar,300K) a = 12.4138
|
||||
&COORD
|
||||
O 12.235322 1.376642 10.869880
|
||||
O 6.445390 3.706940 8.650794
|
||||
O 0.085977 2.181322 8.276663
|
||||
O 12.052554 2.671366 2.147199
|
||||
O 12.250036 4.190930 12.092014
|
||||
O 7.187422 0.959062 4.733469
|
||||
O 8.346457 7.210040 4.667644
|
||||
O 12.361546 11.527875 8.106887
|
||||
O 3.299984 4.440816 9.193275
|
||||
O 2.855829 3.759909 6.552815
|
||||
O 1.392494 6.362753 0.586172
|
||||
O 1.858645 8.694013 2.068738
|
||||
O 3.770231 12.094519 8.652183
|
||||
O 6.432508 3.669828 2.772418
|
||||
O 1.998724 1.820217 4.876440
|
||||
O 8.248581 2.404730 6.931303
|
||||
O 5.753814 3.360029 12.461534
|
||||
O 11.322212 5.649239 2.236798
|
||||
O 4.277318 2.113956 10.590808
|
||||
O 5.405015 3.349247 5.484702
|
||||
O 6.493278 11.869958 0.684912
|
||||
O 3.275250 2.346576 2.425241
|
||||
O 7.981003 6.352512 7.507970
|
||||
O 5.985990 6.512854 12.194648
|
||||
O 10.636714 11.856872 12.209540
|
||||
O 9.312283 3.670384 3.508594
|
||||
O 1.106885 5.830301 6.638695
|
||||
O 8.008007 3.326363 10.869818
|
||||
O 12.403000 9.687405 11.761901
|
||||
O 4.219782 7.085315 8.153470
|
||||
O 3.781557 8.203821 11.563272
|
||||
O 11.088898 4.532081 7.809475
|
||||
O 10.387548 8.408890 1.017882
|
||||
O 1.979016 6.418091 10.374159
|
||||
O 4.660547 0.549666 5.617403
|
||||
O 8.745880 12.256257 8.089383
|
||||
O 2.662041 10.489890 0.092980
|
||||
O 7.241661 10.471815 4.226946
|
||||
O 2.276827 0.276647 10.810417
|
||||
O 8.887733 0.946877 1.333885
|
||||
O 1.943554 8.088552 7.567650
|
||||
O 9.667942 8.056759 9.868847
|
||||
O 10.905491 8.339638 6.484782
|
||||
O 3.507733 4.862402 1.557439
|
||||
O 8.010457 8.642846 12.055969
|
||||
O 8.374446 10.035932 6.690309
|
||||
O 5.635247 6.076875 5.563993
|
||||
O 11.728434 1.601906 5.079475
|
||||
O 9.771134 9.814114 3.548703
|
||||
O 3.944355 10.563450 4.687536
|
||||
O 0.890357 6.382287 4.065806
|
||||
O 6.862447 6.425182 2.488202
|
||||
O 3.813963 6.595122 3.762649
|
||||
O 6.562448 8.295463 8.807182
|
||||
O 9.809455 0.143325 3.886553
|
||||
O 4.117074 11.661225 2.221679
|
||||
O 5.295317 8.735561 2.763183
|
||||
O 9.971999 5.379339 5.340378
|
||||
O 12.254708 8.643874 3.957116
|
||||
O 2.344274 10.761274 6.829162
|
||||
O 7.013416 0.643488 10.518797
|
||||
O 5.152349 10.233624 10.359388
|
||||
O 11.184278 5.884064 10.298279
|
||||
O 12.252335 8.974142 9.070831
|
||||
H 12.415139 2.233125 11.257611
|
||||
H 11.922476 1.573799 9.986994
|
||||
H 5.608192 3.371543 8.971482
|
||||
H 6.731226 3.060851 8.004962
|
||||
H -0.169205 1.565594 7.589645
|
||||
H -0.455440 2.954771 8.118939
|
||||
H 12.125168 2.826463 1.205443
|
||||
H 12.888828 2.969761 2.504745
|
||||
H 11.553255 4.386613 11.465566
|
||||
H 12.818281 4.960808 12.067151
|
||||
H 7.049495 1.772344 4.247898
|
||||
H 6.353019 0.798145 5.174047
|
||||
H 7.781850 7.384852 5.420566
|
||||
H 9.103203 6.754017 5.035898
|
||||
H 12.771232 11.788645 8.931744
|
||||
H 12.018035 10.650652 8.276334
|
||||
H 3.557245 3.792529 9.848846
|
||||
H 2.543844 4.884102 9.577958
|
||||
H 2.320235 4.521250 6.329813
|
||||
H 2.872128 3.749963 7.509824
|
||||
H 1.209685 7.121391 1.140501
|
||||
H 2.238885 6.038801 0.894245
|
||||
H 2.763109 8.856353 2.336735
|
||||
H 1.329379 9.047369 2.783755
|
||||
H 4.315639 11.533388 9.203449
|
||||
H 3.098742 12.433043 9.244412
|
||||
H 5.987369 3.448974 3.590530
|
||||
H 5.813096 3.419344 2.086985
|
||||
H 1.057126 1.675344 4.969379
|
||||
H 2.248496 2.292119 5.670892
|
||||
H 8.508264 1.653337 7.464411
|
||||
H 8.066015 2.034597 6.067646
|
||||
H 5.197835 2.915542 11.821572
|
||||
H 6.630900 3.329981 12.079371
|
||||
H 10.788986 6.436672 2.127933
|
||||
H 11.657923 5.463602 1.359832
|
||||
H 3.544476 1.634958 10.977765
|
||||
H 4.755770 1.455054 10.087655
|
||||
H 4.465371 3.375459 5.665294
|
||||
H 5.682663 4.264430 5.524498
|
||||
H 6.174815 11.778676 1.582954
|
||||
H 5.713640 12.089924 0.174999
|
||||
H 3.476076 1.498708 2.028983
|
||||
H 2.730229 2.134295 3.182949
|
||||
H 7.119624 5.936450 7.474030
|
||||
H 8.536492 5.799405 6.958665
|
||||
H 5.909499 5.717477 11.667621
|
||||
H 6.125402 6.196758 13.087330
|
||||
H 11.203499 12.513536 11.804844
|
||||
H 10.260930 12.300153 12.970145
|
||||
H 9.985036 3.927685 2.878172
|
||||
H 8.545584 3.468329 2.972331
|
||||
H 1.399882 6.620092 7.093246
|
||||
H 0.963561 6.112523 5.735345
|
||||
H 8.067363 3.674002 9.979955
|
||||
H 8.000737 2.375959 10.756190
|
||||
H 11.821629 10.402510 12.020482
|
||||
H 12.206854 8.983242 12.379892
|
||||
H 3.461473 7.606485 7.889688
|
||||
H 3.844478 6.304711 8.560946
|
||||
H 3.179884 7.585614 11.148494
|
||||
H 4.401957 7.652030 12.039573
|
||||
H 11.573777 5.053211 7.169515
|
||||
H 10.342076 4.186083 7.320831
|
||||
H 10.065640 8.919194 1.760981
|
||||
H 9.629585 8.322499 0.439729
|
||||
H 1.396302 6.546079 9.625630
|
||||
H 1.405516 6.479759 11.138049
|
||||
H 4.024008 1.232518 5.405828
|
||||
H 4.736858 0.579881 6.571077
|
||||
H 9.452293 12.313381 8.732772
|
||||
H 8.976559 11.502788 7.545965
|
||||
H 1.834701 10.012311 0.153462
|
||||
H 3.295197 9.836403 -0.204175
|
||||
H 7.056724 11.401702 4.095264
|
||||
H 6.499038 10.020287 3.825865
|
||||
H 1.365541 0.487338 11.013887
|
||||
H 2.501591 -0.428131 11.417871
|
||||
H 8.644279 1.812362 1.005409
|
||||
H 8.142674 0.388030 1.112955
|
||||
H 1.272659 8.365063 8.191888
|
||||
H 2.142485 8.877768 7.063867
|
||||
H 8.961493 7.826192 9.265523
|
||||
H 9.227102 8.487654 10.601118
|
||||
H 10.150144 7.758934 6.392768
|
||||
H 10.596082 9.187988 6.167290
|
||||
H 3.463106 4.096188 2.129414
|
||||
H 3.919461 4.539801 0.755791
|
||||
H 7.418998 9.394959 12.028876
|
||||
H 7.430413 7.883095 12.106546
|
||||
H 7.972905 10.220334 5.841196
|
||||
H 7.675111 9.631498 7.203725
|
||||
H 5.332446 6.381336 6.419473
|
||||
H 5.000025 6.434186 4.943466
|
||||
H 11.575078 2.271167 4.412540
|
||||
H 11.219802 0.847030 4.783357
|
||||
H 8.865342 9.721516 3.843998
|
||||
H 10.000732 10.719285 3.758898
|
||||
H 3.186196 10.476397 5.265333
|
||||
H 4.407331 11.335128 5.013723
|
||||
H 0.558187 7.255936 3.859331
|
||||
H 0.341672 5.789383 3.552346
|
||||
H 7.459933 6.526049 3.229193
|
||||
H 6.696228 5.483739 2.440372
|
||||
H 3.864872 6.313007 2.849385
|
||||
H 2.876419 6.621201 3.953862
|
||||
H 5.631529 8.079145 8.753997
|
||||
H 7.003296 7.568245 8.367822
|
||||
H 9.615413 0.527902 3.031755
|
||||
H 8.962985 0.109366 4.332162
|
||||
H 3.825854 11.139182 1.474087
|
||||
H 4.063988 11.063232 2.967211
|
||||
H 5.784391 7.914558 2.708486
|
||||
H 4.780461 8.655167 3.566110
|
||||
H 10.880659 5.444664 5.046607
|
||||
H 9.593331 4.687991 4.797350
|
||||
H 11.562317 8.960134 3.376765
|
||||
H 11.926084 8.816948 4.839320
|
||||
H 2.856874 11.297981 7.433660
|
||||
H 1.492332 11.195517 6.786033
|
||||
H 7.145820 0.090200 9.749009
|
||||
H 7.227275 0.077690 11.260665
|
||||
H 4.662021 9.538430 10.798155
|
||||
H 5.994537 9.833472 10.142985
|
||||
H 10.544299 6.595857 10.301445
|
||||
H 11.281750 5.653082 9.374494
|
||||
H 12.103020 8.841164 10.006916
|
||||
H 11.491592 8.576221 8.647557
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET TZV2P-GTH
|
||||
POTENTIAL GTH-PBE-q1
|
||||
&END KIND
|
||||
&KIND O
|
||||
BASIS_SET TZV2P-GTH
|
||||
POTENTIAL GTH-PBE-q6
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -1,265 +0,0 @@
|
|||
&GLOBAL
|
||||
PREFERRED_DIAG_LIBRARY ELPA
|
||||
PRINT_LEVEL low
|
||||
PROJECT H2O-64_md
|
||||
RUN_TYPE MD
|
||||
&END GLOBAL
|
||||
|
||||
&MOTION
|
||||
&MD
|
||||
ENSEMBLE NVE
|
||||
STEPS 4
|
||||
TEMPERATURE 300.0
|
||||
TIMESTEP 0.5
|
||||
&END MD
|
||||
&END MOTION
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD Quickstep
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME GTH_BASIS_SETS
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
&MGRID
|
||||
CUTOFF 480
|
||||
REL_CUTOFF 60
|
||||
&END MGRID
|
||||
&PRINT
|
||||
&HIRSHFELD off
|
||||
&END HIRSHFELD
|
||||
&MULLIKEN off
|
||||
&END MULLIKEN
|
||||
&END PRINT
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-14
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 20
|
||||
SCF_GUESS atomic
|
||||
&OT on
|
||||
MINIMIZER CG
|
||||
PRECONDITIONER FULL_SINGLE_INVERSE
|
||||
&END OT
|
||||
&OUTER_SCF on
|
||||
EPS_SCF 1.0E-7
|
||||
MAX_SCF 3
|
||||
&END OUTER_SCF
|
||||
&PRINT
|
||||
&RESTART off
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 12.4138 12.4138 12.4138
|
||||
&END CELL
|
||||
# 64 H2O (TIP5P,1bar,300K) a = 12.4138
|
||||
&COORD
|
||||
O 12.235322 1.376642 10.869880
|
||||
O 6.445390 3.706940 8.650794
|
||||
O 0.085977 2.181322 8.276663
|
||||
O 12.052554 2.671366 2.147199
|
||||
O 12.250036 4.190930 12.092014
|
||||
O 7.187422 0.959062 4.733469
|
||||
O 8.346457 7.210040 4.667644
|
||||
O 12.361546 11.527875 8.106887
|
||||
O 3.299984 4.440816 9.193275
|
||||
O 2.855829 3.759909 6.552815
|
||||
O 1.392494 6.362753 0.586172
|
||||
O 1.858645 8.694013 2.068738
|
||||
O 3.770231 12.094519 8.652183
|
||||
O 6.432508 3.669828 2.772418
|
||||
O 1.998724 1.820217 4.876440
|
||||
O 8.248581 2.404730 6.931303
|
||||
O 5.753814 3.360029 12.461534
|
||||
O 11.322212 5.649239 2.236798
|
||||
O 4.277318 2.113956 10.590808
|
||||
O 5.405015 3.349247 5.484702
|
||||
O 6.493278 11.869958 0.684912
|
||||
O 3.275250 2.346576 2.425241
|
||||
O 7.981003 6.352512 7.507970
|
||||
O 5.985990 6.512854 12.194648
|
||||
O 10.636714 11.856872 12.209540
|
||||
O 9.312283 3.670384 3.508594
|
||||
O 1.106885 5.830301 6.638695
|
||||
O 8.008007 3.326363 10.869818
|
||||
O 12.403000 9.687405 11.761901
|
||||
O 4.219782 7.085315 8.153470
|
||||
O 3.781557 8.203821 11.563272
|
||||
O 11.088898 4.532081 7.809475
|
||||
O 10.387548 8.408890 1.017882
|
||||
O 1.979016 6.418091 10.374159
|
||||
O 4.660547 0.549666 5.617403
|
||||
O 8.745880 12.256257 8.089383
|
||||
O 2.662041 10.489890 0.092980
|
||||
O 7.241661 10.471815 4.226946
|
||||
O 2.276827 0.276647 10.810417
|
||||
O 8.887733 0.946877 1.333885
|
||||
O 1.943554 8.088552 7.567650
|
||||
O 9.667942 8.056759 9.868847
|
||||
O 10.905491 8.339638 6.484782
|
||||
O 3.507733 4.862402 1.557439
|
||||
O 8.010457 8.642846 12.055969
|
||||
O 8.374446 10.035932 6.690309
|
||||
O 5.635247 6.076875 5.563993
|
||||
O 11.728434 1.601906 5.079475
|
||||
O 9.771134 9.814114 3.548703
|
||||
O 3.944355 10.563450 4.687536
|
||||
O 0.890357 6.382287 4.065806
|
||||
O 6.862447 6.425182 2.488202
|
||||
O 3.813963 6.595122 3.762649
|
||||
O 6.562448 8.295463 8.807182
|
||||
O 9.809455 0.143325 3.886553
|
||||
O 4.117074 11.661225 2.221679
|
||||
O 5.295317 8.735561 2.763183
|
||||
O 9.971999 5.379339 5.340378
|
||||
O 12.254708 8.643874 3.957116
|
||||
O 2.344274 10.761274 6.829162
|
||||
O 7.013416 0.643488 10.518797
|
||||
O 5.152349 10.233624 10.359388
|
||||
O 11.184278 5.884064 10.298279
|
||||
O 12.252335 8.974142 9.070831
|
||||
H 12.415139 2.233125 11.257611
|
||||
H 11.922476 1.573799 9.986994
|
||||
H 5.608192 3.371543 8.971482
|
||||
H 6.731226 3.060851 8.004962
|
||||
H -0.169205 1.565594 7.589645
|
||||
H -0.455440 2.954771 8.118939
|
||||
H 12.125168 2.826463 1.205443
|
||||
H 12.888828 2.969761 2.504745
|
||||
H 11.553255 4.386613 11.465566
|
||||
H 12.818281 4.960808 12.067151
|
||||
H 7.049495 1.772344 4.247898
|
||||
H 6.353019 0.798145 5.174047
|
||||
H 7.781850 7.384852 5.420566
|
||||
H 9.103203 6.754017 5.035898
|
||||
H 12.771232 11.788645 8.931744
|
||||
H 12.018035 10.650652 8.276334
|
||||
H 3.557245 3.792529 9.848846
|
||||
H 2.543844 4.884102 9.577958
|
||||
H 2.320235 4.521250 6.329813
|
||||
H 2.872128 3.749963 7.509824
|
||||
H 1.209685 7.121391 1.140501
|
||||
H 2.238885 6.038801 0.894245
|
||||
H 2.763109 8.856353 2.336735
|
||||
H 1.329379 9.047369 2.783755
|
||||
H 4.315639 11.533388 9.203449
|
||||
H 3.098742 12.433043 9.244412
|
||||
H 5.987369 3.448974 3.590530
|
||||
H 5.813096 3.419344 2.086985
|
||||
H 1.057126 1.675344 4.969379
|
||||
H 2.248496 2.292119 5.670892
|
||||
H 8.508264 1.653337 7.464411
|
||||
H 8.066015 2.034597 6.067646
|
||||
H 5.197835 2.915542 11.821572
|
||||
H 6.630900 3.329981 12.079371
|
||||
H 10.788986 6.436672 2.127933
|
||||
H 11.657923 5.463602 1.359832
|
||||
H 3.544476 1.634958 10.977765
|
||||
H 4.755770 1.455054 10.087655
|
||||
H 4.465371 3.375459 5.665294
|
||||
H 5.682663 4.264430 5.524498
|
||||
H 6.174815 11.778676 1.582954
|
||||
H 5.713640 12.089924 0.174999
|
||||
H 3.476076 1.498708 2.028983
|
||||
H 2.730229 2.134295 3.182949
|
||||
H 7.119624 5.936450 7.474030
|
||||
H 8.536492 5.799405 6.958665
|
||||
H 5.909499 5.717477 11.667621
|
||||
H 6.125402 6.196758 13.087330
|
||||
H 11.203499 12.513536 11.804844
|
||||
H 10.260930 12.300153 12.970145
|
||||
H 9.985036 3.927685 2.878172
|
||||
H 8.545584 3.468329 2.972331
|
||||
H 1.399882 6.620092 7.093246
|
||||
H 0.963561 6.112523 5.735345
|
||||
H 8.067363 3.674002 9.979955
|
||||
H 8.000737 2.375959 10.756190
|
||||
H 11.821629 10.402510 12.020482
|
||||
H 12.206854 8.983242 12.379892
|
||||
H 3.461473 7.606485 7.889688
|
||||
H 3.844478 6.304711 8.560946
|
||||
H 3.179884 7.585614 11.148494
|
||||
H 4.401957 7.652030 12.039573
|
||||
H 11.573777 5.053211 7.169515
|
||||
H 10.342076 4.186083 7.320831
|
||||
H 10.065640 8.919194 1.760981
|
||||
H 9.629585 8.322499 0.439729
|
||||
H 1.396302 6.546079 9.625630
|
||||
H 1.405516 6.479759 11.138049
|
||||
H 4.024008 1.232518 5.405828
|
||||
H 4.736858 0.579881 6.571077
|
||||
H 9.452293 12.313381 8.732772
|
||||
H 8.976559 11.502788 7.545965
|
||||
H 1.834701 10.012311 0.153462
|
||||
H 3.295197 9.836403 -0.204175
|
||||
H 7.056724 11.401702 4.095264
|
||||
H 6.499038 10.020287 3.825865
|
||||
H 1.365541 0.487338 11.013887
|
||||
H 2.501591 -0.428131 11.417871
|
||||
H 8.644279 1.812362 1.005409
|
||||
H 8.142674 0.388030 1.112955
|
||||
H 1.272659 8.365063 8.191888
|
||||
H 2.142485 8.877768 7.063867
|
||||
H 8.961493 7.826192 9.265523
|
||||
H 9.227102 8.487654 10.601118
|
||||
H 10.150144 7.758934 6.392768
|
||||
H 10.596082 9.187988 6.167290
|
||||
H 3.463106 4.096188 2.129414
|
||||
H 3.919461 4.539801 0.755791
|
||||
H 7.418998 9.394959 12.028876
|
||||
H 7.430413 7.883095 12.106546
|
||||
H 7.972905 10.220334 5.841196
|
||||
H 7.675111 9.631498 7.203725
|
||||
H 5.332446 6.381336 6.419473
|
||||
H 5.000025 6.434186 4.943466
|
||||
H 11.575078 2.271167 4.412540
|
||||
H 11.219802 0.847030 4.783357
|
||||
H 8.865342 9.721516 3.843998
|
||||
H 10.000732 10.719285 3.758898
|
||||
H 3.186196 10.476397 5.265333
|
||||
H 4.407331 11.335128 5.013723
|
||||
H 0.558187 7.255936 3.859331
|
||||
H 0.341672 5.789383 3.552346
|
||||
H 7.459933 6.526049 3.229193
|
||||
H 6.696228 5.483739 2.440372
|
||||
H 3.864872 6.313007 2.849385
|
||||
H 2.876419 6.621201 3.953862
|
||||
H 5.631529 8.079145 8.753997
|
||||
H 7.003296 7.568245 8.367822
|
||||
H 9.615413 0.527902 3.031755
|
||||
H 8.962985 0.109366 4.332162
|
||||
H 3.825854 11.139182 1.474087
|
||||
H 4.063988 11.063232 2.967211
|
||||
H 5.784391 7.914558 2.708486
|
||||
H 4.780461 8.655167 3.566110
|
||||
H 10.880659 5.444664 5.046607
|
||||
H 9.593331 4.687991 4.797350
|
||||
H 11.562317 8.960134 3.376765
|
||||
H 11.926084 8.816948 4.839320
|
||||
H 2.856874 11.297981 7.433660
|
||||
H 1.492332 11.195517 6.786033
|
||||
H 7.145820 0.090200 9.749009
|
||||
H 7.227275 0.077690 11.260665
|
||||
H 4.662021 9.538430 10.798155
|
||||
H 5.994537 9.833472 10.142985
|
||||
H 10.544299 6.595857 10.301445
|
||||
H 11.281750 5.653082 9.374494
|
||||
H 12.103020 8.841164 10.006916
|
||||
H 11.491592 8.576221 8.647557
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET TZV2P-GTH
|
||||
POTENTIAL GTH-PBE-q1
|
||||
&END KIND
|
||||
&KIND O
|
||||
BASIS_SET TZV2P-GTH
|
||||
POTENTIAL GTH-PBE-q6
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -92,9 +92,11 @@ def run_benchmark(cp2k_exe_dir, input_file, mpi_wrapper="mpiexec -np {mpi_ranks}
|
|||
|
||||
allok = True
|
||||
|
||||
print("""
|
||||
print(
|
||||
"""
|
||||
CP2K | # Threads | # Ranks | Energy
|
||||
-----+-----------+---------+------------------------""")
|
||||
-----+-----------+---------+------------------------"""
|
||||
)
|
||||
|
||||
for (omp_num_threads, mpi_ranks), energy in zip(TEST_COMBINATIONS, energies):
|
||||
version = cp2k_version(omp_num_threads, mpi_ranks)
|
||||
|
|
@ -107,9 +109,11 @@ CP2K | # Threads | # Ranks | Energy
|
|||
f"{version} | {omp_num_threads:9d} | {mpi_ranks:7d} | {energy:20.14f} {mark}"
|
||||
)
|
||||
|
||||
print(f"""\
|
||||
print(
|
||||
f"""\
|
||||
----------------------------------------------------
|
||||
mean: {mean:20.14f} +/- {var:16.12e}""")
|
||||
mean: {mean:20.14f} +/- {var:16.12e}"""
|
||||
)
|
||||
|
||||
return allok
|
||||
|
||||
|
|
|
|||
|
|
@ -119,12 +119,12 @@ with later ones.
|
|||
Running on ORNL's Cray XT5 (Jaguar) the following runtime has been obtained in a setup using 8 OMP
|
||||
threads per node (8 cores per node / 16 Gb per node).
|
||||
|
||||
| Cores | Full CP2K[s] | HFX[s] | local HFX[s] | Mem/node[Mb] |
|
||||
| ----: | -----------: | ------: | -----------: | -----------: |
|
||||
| 1024 | 6569.07 | 6488.24 | 6406.99 | 14845.00 |
|
||||
| 2048 | 1369.92 | 1314.86 | 1259.82 | 13468.00 |
|
||||
| 4096 | 722.24 | 670.18 | 631.11 | 7293.00 |
|
||||
| 8192 | 402.18 | 352.21 | 317.59 | 4306.00 |
|
||||
| 16384 | 274.41 | 213.88 | 172.88 | 2801.00 |
|
||||
| 32768 | 201.71 | 135.47 | 85.29 | 2046.00 |
|
||||
| 65536 | 255.97 | 117.33 | 41.43 | 1673.00 |
|
||||
| Cores | Full CP2K\[s\] | HFX\[s\] | local HFX\[s\] | Mem/node\[Mb\] |
|
||||
| ----: | -------------: | -------: | -------------: | -------------: |
|
||||
| 1024 | 6569.07 | 6488.24 | 6406.99 | 14845.00 |
|
||||
| 2048 | 1369.92 | 1314.86 | 1259.82 | 13468.00 |
|
||||
| 4096 | 722.24 | 670.18 | 631.11 | 7293.00 |
|
||||
| 8192 | 402.18 | 352.21 | 317.59 | 4306.00 |
|
||||
| 16384 | 274.41 | 213.88 | 172.88 | 2801.00 |
|
||||
| 32768 | 201.71 | 135.47 | 85.29 | 2046.00 |
|
||||
| 65536 | 255.97 | 117.33 | 41.43 | 1673.00 |
|
||||
|
|
|
|||
|
|
@ -18,8 +18,8 @@ To run the benchmark, CP2K needs to be compiled with libint support (`-D__LIBINT
|
|||
|
||||
## Results on Piz Dora, CSCS
|
||||
|
||||
| Input File | Configuration | Total Number of Cores | Runtime [s] |
|
||||
| ---------- | ------------------------: | --------------------: | ----------: |
|
||||
| GW.inp | 16 nodes x 36 MPI x 1 OMP | 576 | 305 |
|
||||
| Input File | Configuration | Total Number of Cores | Runtime \[s\] |
|
||||
| ---------- | ------------------------: | --------------------: | ------------: |
|
||||
| GW.inp | 16 nodes x 36 MPI x 1 OMP | 576 | 305 |
|
||||
|
||||
The timings have been obtained on CRAY-XC40 (PizDora@CSCS)
|
||||
|
|
|
|||
|
|
@ -28,9 +28,9 @@ the additional files [`t_c_g.dat`](../../../data/t_c_g.dat) and
|
|||
|
||||
### Results on Piz Dora, CSCS
|
||||
|
||||
| Input File | Configuration | Total Number of Cores | Runtime [s] |
|
||||
| ---------- | ------------------------: | --------------------: | ----------: |
|
||||
| RI-MP2.inp | 16 nodes x 16 MPI x 1 OMP | 256 | 392 |
|
||||
| RI-RPA.inp | 16 nodes x 16 MPI x 1 OMP | 256 | 221 |
|
||||
| Input File | Configuration | Total Number of Cores | Runtime \[s\] |
|
||||
| ---------- | ------------------------: | --------------------: | ------------: |
|
||||
| RI-MP2.inp | 16 nodes x 16 MPI x 1 OMP | 256 | 392 |
|
||||
| RI-RPA.inp | 16 nodes x 16 MPI x 1 OMP | 256 | 221 |
|
||||
|
||||
\*) The timings have been obtained on CRAY-XC40 (PizDora@CSCS)
|
||||
|
|
|
|||
|
|
@ -13,6 +13,5 @@ PBE/GAPW/AE 30.2 845
|
|||
SCAN 14.2 249
|
||||
PBE0/ADMM 16.8 1306
|
||||
DC-SCAN 20.2 3525
|
||||
ccGRB-Q/SCAN 33.2 479
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,75 +0,0 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT H2O-64
|
||||
RUN_TYPE MD
|
||||
&TIMINGS
|
||||
THRESHOLD 0.001
|
||||
&END TIMINGS
|
||||
&END GLOBAL
|
||||
|
||||
&MOTION
|
||||
&MD
|
||||
ENSEMBLE NVE
|
||||
STEPS 10
|
||||
TEMPERATURE 300.0
|
||||
TIMESTEP 0.5
|
||||
&END MD
|
||||
&END MOTION
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_ccGRB_UZH
|
||||
POTENTIAL_FILE_NAME POTENTIAL_UZH
|
||||
&MGRID
|
||||
CUTOFF 800
|
||||
REL_CUTOFF 60
|
||||
&END MGRID
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-12
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.E-7
|
||||
MAX_SCF 10
|
||||
SCF_GUESS ATOMIC
|
||||
&OT ON
|
||||
MINIMIZER DIIS
|
||||
PRECONDITIONER FULL_SINGLE_INVERSE
|
||||
&END OT
|
||||
&OUTER_SCF
|
||||
EPS_SCF 1.E-7
|
||||
MAX_SCF 10
|
||||
&END OUTER_SCF
|
||||
&PRINT
|
||||
&RESTART OFF
|
||||
&END RESTART
|
||||
&END PRINT
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL
|
||||
&MGGA_C_R2SCAN
|
||||
&END MGGA_C_R2SCAN
|
||||
&MGGA_X_R2SCAN
|
||||
&END MGGA_X_R2SCAN
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 12.4138 12.4138 12.4138
|
||||
&END CELL
|
||||
&KIND H
|
||||
BASIS_SET ORB ccGRB-Q-q1
|
||||
POTENTIAL GTH-MGGA-q1
|
||||
&END KIND
|
||||
&KIND O
|
||||
BASIS_SET ORB ccGRB-Q-q6
|
||||
POTENTIAL GTH-MGGA-q6
|
||||
&END KIND
|
||||
&TOPOLOGY
|
||||
COORD_FILE_FORMAT xyz
|
||||
COORD_FILE_NAME geom.xyz
|
||||
&END TOPOLOGY
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -1,189 +0,0 @@
|
|||
CP2K| version string: CP2K version 2026.1 (Development Version)
|
||||
CP2K| source code revision number: 39a6033793
|
||||
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack mpi_f08 cosma a
|
||||
CP2K| ce deepmd xsmm plumed2 spglib libdftd4 mctc-lib tblite sirius
|
||||
CP2K| libvori libbqb libtorch mimic libvdwxc hdf5 trexio libsmeagol
|
||||
CP2K| l greenx
|
||||
|
||||
GLOBAL| Total number of message passing processes 48
|
||||
GLOBAL| Number of threads for this process 2
|
||||
GLOBAL| CPU model name AMD EPYC 7401 24-Core Processor
|
||||
|
||||
MD| ***************************************************************************
|
||||
MD| Step number 10
|
||||
MD| Time [fs] 5.000000
|
||||
MD| Conserved quantity [hartree] -0.110131201702E+04
|
||||
MD| ---------------------------------------------------------------------------
|
||||
MD| Instantaneous Averages
|
||||
MD| CPU time per MD step [s] 35.218158 47.869443
|
||||
MD| Energy drift per atom [K] -0.131390165988E+01 -0.698963310316E+00
|
||||
MD| Potential energy [hartree] -0.110158135777E+04 -0.110156769201E+04
|
||||
MD| Kinetic energy [hartree] 0.269340752994E+00 0.256042491407E+00
|
||||
MD| Temperature [K] 296.862064 282.204983
|
||||
MD| ***************************************************************************
|
||||
MD| Estimated peak process memory after this step [MiB] 692
|
||||
|
||||
-------------------------------------------------------------------------------
|
||||
- -
|
||||
- T I M I N G -
|
||||
- -
|
||||
-------------------------------------------------------------------------------
|
||||
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
|
||||
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
|
||||
CP2K 1 1.0 0.019 0.023 479.099 479.111
|
||||
qs_mol_dyn_low 1 2.0 0.020 0.020 478.890 478.902
|
||||
qs_forces 11 3.9 0.002 0.002 478.816 478.828
|
||||
qs_energies 11 4.9 0.002 0.003 442.333 442.396
|
||||
scf_env_do_scf 11 5.9 0.001 0.002 413.851 413.872
|
||||
velocity_verlet 10 3.0 0.002 0.002 372.446 372.457
|
||||
scf_env_do_scf_inner_loop 99 6.8 0.005 0.014 359.191 359.203
|
||||
rebuild_ks_matrix 110 8.5 0.001 0.001 227.840 228.878
|
||||
qs_ks_build_kohn_sham_matrix 110 9.5 0.030 0.039 227.839 228.877
|
||||
qs_ks_update_qs_env 112 7.8 0.002 0.002 197.044 197.946
|
||||
sum_up_and_integrate 110 10.5 0.008 0.011 169.438 169.692
|
||||
integrate_v_rspace 220 11.5 0.015 0.018 169.282 169.526
|
||||
qs_rho_update_rho_low 110 7.9 0.002 0.002 156.297 156.689
|
||||
calculate_rho_elec 220 8.9 0.210 0.232 156.295 156.687
|
||||
grid_integrate_task_list 220 12.5 140.219 147.201 140.219 147.201
|
||||
grid_collocate_task_list 220 9.9 123.134 131.477 123.134 131.477
|
||||
dbcsr_multiply_generic 1975 12.5 0.135 0.160 71.642 73.450
|
||||
multiply_cannon 1975 13.5 0.258 0.349 55.160 58.975
|
||||
multiply_cannon_loop 1975 14.5 0.279 0.348 52.039 57.039
|
||||
init_scf_loop 13 6.8 0.001 0.001 54.630 54.638
|
||||
multiply_cannon_multrec 23700 15.5 30.767 51.243 30.787 51.262
|
||||
mp_waitall_1 182288 16.5 20.746 51.062 20.746 51.062
|
||||
qs_scf_new_mos 99 7.8 0.001 0.003 47.097 48.519
|
||||
qs_scf_loop_do_ot 99 8.8 0.001 0.002 47.096 48.517
|
||||
multiply_cannon_metrocomm3 23700 15.5 0.074 0.081 15.797 46.330
|
||||
ot_scf_mini 99 9.8 0.003 0.003 42.776 44.032
|
||||
fft_wrap_pw1pw2 2871 12.6 0.122 0.152 41.986 43.782
|
||||
fft_wrap_pw1pw2_400 1551 13.9 1.712 1.887 36.891 38.622
|
||||
qs_vxc_create 110 10.5 0.004 0.005 37.743 37.950
|
||||
xc_vxc_pw_create 110 11.5 0.199 0.252 37.740 37.947
|
||||
density_rs2pw 220 9.9 0.017 0.019 28.646 35.958
|
||||
fft3d_ps 2871 14.6 14.807 15.986 31.881 33.324
|
||||
qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 31.335 31.467
|
||||
ot_mini 99 10.8 0.001 0.001 25.690 27.038
|
||||
prepare_preconditioner 13 7.8 0.000 0.000 26.319 26.529
|
||||
make_preconditioner 13 8.8 0.000 0.001 26.319 26.529
|
||||
xc_rho_set_and_dset_create 110 12.5 0.263 0.323 24.080 25.772
|
||||
init_scf_run 11 5.9 0.000 0.000 23.815 23.825
|
||||
scf_env_initial_rho_setup 11 6.9 0.000 0.001 23.815 23.824
|
||||
transfer_rs2pw 891 10.8 0.024 0.033 16.101 23.518
|
||||
mp_waitany 19844 14.1 15.159 23.172 15.159 23.172
|
||||
wfi_extrapolate 11 7.9 0.002 0.002 21.786 21.787
|
||||
xc_pw_derive 660 13.5 0.018 0.021 19.453 21.364
|
||||
potential_pw2rs 220 12.5 0.028 0.031 19.402 19.753
|
||||
transfer_rs2pw_400 231 11.8 1.350 1.798 11.391 18.677
|
||||
make_full_inverse_cholesky 13 9.8 0.000 0.001 17.807 17.993
|
||||
mp_alltoall_d11v 2283 13.5 11.289 16.957 11.289 16.957
|
||||
apply_preconditioner_dbcsr 112 12.8 0.000 0.000 15.272 16.451
|
||||
apply_single 112 13.8 0.001 0.001 15.272 16.451
|
||||
xc_functional_eval 220 13.5 0.004 0.005 14.164 15.815
|
||||
libxc_lda_eval 220 14.5 14.148 15.801 14.160 15.812
|
||||
ot_diis_step 99 11.8 0.005 0.006 15.161 15.161
|
||||
rs_gather_matrices 220 12.5 1.066 1.291 9.280 15.066
|
||||
mp_alltoall_z22v 2871 16.6 12.407 14.961 12.407 14.961
|
||||
xc_pw_divergence 110 12.5 0.009 0.011 13.089 14.726
|
||||
multiply_cannon_metrocomm4 21725 15.5 0.092 0.117 4.602 12.389
|
||||
mp_irecv_dv 62105 16.0 4.643 12.385 4.643 12.385
|
||||
transfer_pw2rs 891 13.4 0.028 0.038 11.855 11.896
|
||||
qs_ot_get_derivative 99 11.8 0.001 0.002 10.443 11.717
|
||||
cp_fm_cholesky_invert 13 10.8 11.168 11.211 11.168 11.211
|
||||
yz_to_x 1221 15.3 1.975 2.374 8.688 10.837
|
||||
make_m2s 3950 13.5 0.072 0.081 9.953 10.273
|
||||
mp_sum_l 9279 13.6 5.067 9.274 5.067 9.274
|
||||
make_images 3950 14.5 0.734 1.143 8.571 8.930
|
||||
make_full_single_inverse 13 9.8 0.002 0.003 7.885 8.086
|
||||
x_to_yz 1210 16.0 1.789 2.030 7.361 7.672
|
||||
transfer_pw2rs_400 231 14.3 3.143 3.414 6.507 6.754
|
||||
cp_dbcsr_sm_fm_multiply 45 9.4 0.002 0.002 6.539 6.554
|
||||
qs_ot_get_derivative_taylor 81 12.9 0.003 0.004 5.114 6.150
|
||||
cp_dbcsr_sm_fm_multiply_core 45 10.4 0.000 0.000 5.638 6.015
|
||||
mp_sum_d 3837 11.5 3.298 5.774 3.298 5.774
|
||||
qs_ot_get_p 112 10.5 0.001 0.002 3.745 5.453
|
||||
cp_fm_cholesky_decompose 26 10.6 5.275 5.362 5.275 5.362
|
||||
calculate_dm_sparse 110 9.7 0.001 0.002 4.805 5.290
|
||||
build_core_hamiltonian_matrix_ 11 4.9 0.001 0.002 4.564 4.829
|
||||
rs_scatter_matrices 242 9.9 1.481 1.780 4.123 4.647
|
||||
dbcsr_dot 1040 12.2 0.447 0.495 2.215 4.289
|
||||
make_images_data 3950 15.5 0.057 0.070 3.529 4.119
|
||||
pw_gather_p 1441 14.1 3.490 3.731 3.490 3.731
|
||||
hybrid_alltoall_any 4089 16.4 0.289 1.555 3.073 3.593
|
||||
transfer_pw2rs_140 220 14.5 1.238 1.324 3.288 3.395
|
||||
pw_scatter_p 1430 15.1 2.982 3.382 2.982 3.382
|
||||
qs_energies_init_hamiltonians 11 5.9 0.000 0.001 3.361 3.361
|
||||
transfer_rs2pw_140 220 11.9 1.136 1.370 3.147 3.298
|
||||
make_images_sizes 3950 15.5 0.005 0.006 2.536 3.183
|
||||
mp_alltoall_i44 3950 16.5 2.531 3.179 2.531 3.179
|
||||
pw_derive 990 13.8 2.904 3.176 2.904 3.176
|
||||
arnoldi_generalized_ev 13 10.8 0.001 0.001 3.044 3.087
|
||||
mp_alltoall_i22 607 13.6 1.709 2.928 1.709 2.928
|
||||
dbcsr_sym_matrix_vector_mult 1266 12.5 0.029 0.041 2.855 2.888
|
||||
fft_wrap_pw1pw2_140 440 13.2 0.084 0.111 2.543 2.785
|
||||
build_core_ppl_forces 11 5.9 2.474 2.781 2.474 2.781
|
||||
pw_poisson_solve 110 10.5 0.005 0.008 2.707 2.765
|
||||
gev_build_subspace 23 11.4 0.012 0.026 2.613 2.623
|
||||
copy_dbcsr_to_fm 139 10.8 0.004 0.005 1.657 2.436
|
||||
dbcsr_complete_redistribute 314 11.8 0.461 0.527 1.884 2.349
|
||||
pw_copy 2090 13.1 2.122 2.316 2.122 2.316
|
||||
make_basis_sm 13 9.4 0.001 0.001 2.302 2.310
|
||||
make_images_pack 3950 15.5 1.533 2.280 1.555 2.299
|
||||
build_core_hamiltonian_matrix 11 6.9 0.002 0.002 2.091 2.225
|
||||
ot_scf_init 13 7.8 0.002 0.002 2.116 2.131
|
||||
buffer_matrices_ensure_size 3950 14.5 1.359 1.995 1.359 1.995
|
||||
dbcsr_sym_matrix_vector_mult_l 1266 13.5 1.598 1.837 1.605 1.843
|
||||
reorthogonalize_vectors 10 9.0 0.000 0.000 1.809 1.816
|
||||
pw_poisson_set 111 11.4 0.009 0.012 1.702 1.760
|
||||
parallel_gemm_fm_cosma 95 8.9 1.694 1.752 1.694 1.752
|
||||
transfer_pw2rs_50 220 14.5 0.385 0.442 1.576 1.751
|
||||
copy_fm_to_dbcsr 175 10.8 0.001 0.002 1.303 1.723
|
||||
mp_allgather_i34 1975 14.5 1.319 1.670 1.319 1.670
|
||||
dbcsr_desymmetrize_deep 139 11.8 0.083 0.112 0.881 1.625
|
||||
fft_wrap_pw1pw2_50 440 13.2 0.016 0.018 1.451 1.553
|
||||
dbcsr_make_dense_low 8068 15.8 0.045 0.048 1.262 1.524
|
||||
rs_grid_zero 462 15.2 1.445 1.515 1.445 1.515
|
||||
qs_ot_get_orbitals 99 10.8 0.001 0.001 1.444 1.500
|
||||
make_dense_data 8068 16.8 1.139 1.368 1.193 1.453
|
||||
dbcsr_make_images_dense 3286 14.9 0.037 0.040 1.244 1.449
|
||||
build_core_ppl 11 7.9 1.313 1.443 1.313 1.443
|
||||
pw_axpy 1540 11.6 1.365 1.430 1.365 1.430
|
||||
qs_ot_get_derivative_diag 18 12.0 0.001 0.001 1.091 1.394
|
||||
mp_sendrecv_dv 20680 12.9 1.209 1.343 1.209 1.343
|
||||
qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.186 1.319
|
||||
cp_dbcsr_plus_fm_fm_t 22 8.9 0.001 0.001 1.211 1.306
|
||||
transfer_rs2pw_50 220 11.9 0.243 0.261 1.170 1.283
|
||||
compute_matrix_w 11 5.9 0.000 0.000 1.178 1.246
|
||||
calculate_w_matrix_ot 11 6.9 0.001 0.002 1.178 1.246
|
||||
build_core_ppnl_forces 11 5.9 1.143 1.240 1.143 1.240
|
||||
pw_copy_to_array 1441 14.1 1.048 1.231 1.048 1.231
|
||||
mp_sum_dv 7212 14.3 0.931 1.130 0.931 1.130
|
||||
fft_wrap_pw1pw2_20 440 13.2 0.005 0.006 0.979 1.049
|
||||
mp_irecv_dm3 5412 14.1 0.461 0.959 0.461 0.959
|
||||
transfer_fm_to_dbcsr 13 9.8 0.000 0.000 0.627 0.915
|
||||
transfer_dbcsr_to_fm 13 10.8 0.001 0.002 0.806 0.868
|
||||
pw_copy_from_array 1430 15.1 0.647 0.835 0.647 0.835
|
||||
mp_alltoall_z11v 440 16.2 0.771 0.816 0.771 0.816
|
||||
calculate_rho_core 11 7.9 0.051 0.058 0.671 0.812
|
||||
dbcsr_rep_row_to_rep_col_vec 1266 13.5 0.036 0.070 0.635 0.810
|
||||
cp_fm_uplo_to_full 46 13.0 0.578 0.800 0.578 0.800
|
||||
multiply_cannon_metrocomm1 23700 15.5 0.037 0.046 0.342 0.750
|
||||
build_kinetic_matrix_low 22 6.9 0.668 0.711 0.689 0.734
|
||||
calculate_ecore_overlap 22 5.9 0.000 0.001 0.437 0.728
|
||||
build_overlap_matrix_low 22 6.9 0.645 0.687 0.675 0.716
|
||||
external_control 109 7.3 0.001 0.002 0.180 0.702
|
||||
mp_bcast_b_src 129 8.9 0.179 0.702 0.179 0.702
|
||||
dbcsr_finalize 4461 13.7 0.031 0.059 0.531 0.685
|
||||
dbcsr_copy 4672 12.8 0.486 0.546 0.562 0.672
|
||||
dbcsr_merge_all 3948 15.0 0.077 0.143 0.477 0.618
|
||||
dbcsr_col_vec_to_rep_row 1800 14.0 0.023 0.032 0.411 0.602
|
||||
mp_isendrecv_dv 20680 15.5 0.199 0.596 0.199 0.596
|
||||
calculate_first_density_matrix 1 7.0 0.000 0.000 0.585 0.592
|
||||
qs_ot_p2m_diag 20 11.0 0.002 0.004 0.550 0.553
|
||||
evaluate_core_matrix_traces 110 8.5 0.001 0.001 0.537 0.539
|
||||
calculate_ptrace_kp 220 9.5 0.001 0.001 0.536 0.538
|
||||
qs_create_task_list 11 7.9 0.000 0.000 0.493 0.517
|
||||
generate_qs_task_list 11 8.9 0.221 0.255 0.493 0.517
|
||||
transfer_pw2rs_20 220 14.5 0.083 0.097 0.456 0.510
|
||||
dbcsr_add_wm_from_matrix 418 13.0 0.036 0.108 0.388 0.485
|
||||
-------------------------------------------------------------------------------
|
||||
|
|
@ -1,5 +1,5 @@
|
|||
# Quickstep Single Node Regression Tests
|
||||
|
||||
The purpose of these tests is to give a quick idea of the performance of a system, when only a
|
||||
single node is available. The tests should run in < 5 minutes on a modern node, and require less
|
||||
single node is available. The tests should run in \< 5 minutes on a modern node, and require less
|
||||
than 16Gb of memory.
|
||||
|
|
|
|||
|
|
@ -2,6 +2,8 @@
|
|||
PROJECT diag_cu72_broy
|
||||
! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU.
|
||||
RUN_TYPE ENERGY
|
||||
&PRINT_ELPA ON
|
||||
&END PRINT_ELPA
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -2,6 +2,8 @@
|
|||
PROJECT diag_cu72_broy
|
||||
! Do not compute forces to avoid performance cliff of grid_integrate_task_list on GPU.
|
||||
RUN_TYPE ENERGY
|
||||
&PRINT_ELPA ON
|
||||
&END PRINT_ELPA
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
|
|
|
|||
|
|
@ -9,7 +9,7 @@ postfix=""
|
|||
# used ranks, can be any value, by default the number of physical cores on the node
|
||||
ranks=$(lscpu | awk '/^Core\(s\) per socket:/ {cores=$NF}; /^Socket\(s\):/ {sockets=$NF}; END{print cores*sockets}')
|
||||
# adjust command for testing as needed
|
||||
command="mpirun -np $ranks ../../../install/bin/cp2k.popt"
|
||||
command="mpirun -np $ranks ../../../exe/local/cp2k.popt"
|
||||
# iterations used for testing (best value retained for benchmark result)
|
||||
maxiter=3
|
||||
|
||||
|
|
|
|||
|
|
@ -12,16 +12,16 @@ variables:
|
|||
BUILDER: spack
|
||||
VERSION: psmp
|
||||
TAG: "${BUILDER}_${VERSION}"
|
||||
UBUNTU_IMAGE_NAME: "ubuntu:26.04"
|
||||
UBUNTU_IMAGE_NAME: "ubuntu:24.04"
|
||||
CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
|
||||
DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
|
||||
|
||||
build deps daint:
|
||||
extends: .container-builder-cscs-gh200
|
||||
stage: deps
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
before_script:
|
||||
- DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
|
||||
- DEPS_IMAGE_TAG=`cat ci/cscs_daint_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16`
|
||||
- export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
|
||||
- echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
|
||||
artifacts:
|
||||
|
|
@ -31,24 +31,18 @@ build deps daint:
|
|||
DOCKER_BUILD_ARGS: '[
|
||||
"BASE_IMAGE",
|
||||
"CP2K_VERSION",
|
||||
"FEATURE_FLAGS",
|
||||
"NUM_PROCS"
|
||||
"LOG_LINES"
|
||||
]'
|
||||
DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
|
||||
BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
|
||||
CP2K_VERSION: ${VERSION}
|
||||
FEATURE_FLAGS: "-ef openpmd -np 4"
|
||||
NUM_PROCS: 64
|
||||
KUBERNETES_CPU_REQUEST: 64
|
||||
KUBERNETES_CPU_LIMIT: 64
|
||||
KUBERNETES_MEMORY_REQUEST: 128Gi
|
||||
KUBERNETES_MEMORY_LIMIT: 128Gi
|
||||
LOG_LINES: 200
|
||||
|
||||
build cp2k daint:
|
||||
extends: .container-builder-cscs-gh200
|
||||
stage: cp2k
|
||||
needs: ["build deps daint"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
before_script:
|
||||
- echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
|
||||
after_script:
|
||||
|
|
@ -57,27 +51,20 @@ build cp2k daint:
|
|||
variables:
|
||||
DOCKER_BUILD_ARGS: '[
|
||||
"BASE_IMAGE",
|
||||
"DEPS_IMAGE",
|
||||
"FEATURE_FLAGS",
|
||||
"NUM_PROCS"
|
||||
"DEPS_IMAGE"
|
||||
]'
|
||||
DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
|
||||
BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
|
||||
DEPS_IMAGE: ${DEPS_IMAGE_NAME}
|
||||
FEATURE_FLAGS: "-ef openpmd"
|
||||
NUM_PROCS: 32
|
||||
KUBERNETES_CPU_REQUEST: 32
|
||||
KUBERNETES_CPU_LIMIT: 32
|
||||
PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
|
||||
|
||||
test cp2k daint:
|
||||
extends: .baremetal-runner-daint-gh200
|
||||
stage: test
|
||||
needs: ["build cp2k daint"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
script:
|
||||
- podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
|
||||
- podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp
|
||||
variables:
|
||||
SLURM_CPUS_PER_TASK: 4
|
||||
SLURM_DEBUG: 1
|
||||
|
|
@ -85,67 +72,45 @@ test cp2k daint:
|
|||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_NTASKS: 8
|
||||
SLURM_NTASKS_PER_NODE: 8
|
||||
SLURM_TIMELIMIT: 15
|
||||
SLURM_TIMELIMIT: 10
|
||||
USE_MPI: YES
|
||||
|
||||
regression test cp2k daint:
|
||||
extends: .baremetal-runner-daint-gh200
|
||||
stage: test
|
||||
needs: ["build cp2k daint","test cp2k daint"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
script:
|
||||
- git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
|
||||
- podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
|
||||
- podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/bin ${VERSION} 2>&1 || true
|
||||
variables:
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_NTASKS: 288
|
||||
SLURM_TIMELIMIT: 60
|
||||
SLURM_TIMELIMIT: 20
|
||||
USE_MPI: YES
|
||||
|
||||
benchmark cp2k 1 daint node:
|
||||
extends: .container-runner-daint-gh200
|
||||
stage: benchmark
|
||||
needs: ["build cp2k daint","test cp2k daint"]
|
||||
timeout: 6h
|
||||
needs: ["build cp2k daint","test cp2k daint","regression test cp2k daint"]
|
||||
timeout: 1h
|
||||
image: ${CSCS_IMAGE_NAME}
|
||||
before_script:
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
|
||||
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/share/cp2k/data
|
||||
script:
|
||||
- cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
|
||||
variables:
|
||||
SLURM_CPU_BIND: cores
|
||||
SLURM_CPUS_PER_TASK: 3
|
||||
SLURM_CPUS_PER_TASK: 1
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_MPI_TYPE: pmi2
|
||||
SLURM_NTASKS: 72
|
||||
SLURM_NTASKS_PER_NODE: 72
|
||||
SLURM_NTASKS: 288
|
||||
SLURM_NTASKS_PER_NODE: 288
|
||||
SLURM_TIMELIMIT: 30
|
||||
USE_MPI: YES
|
||||
|
||||
benchmark cp2k 1 daint node elpa:
|
||||
extends: .container-runner-daint-gh200
|
||||
stage: benchmark
|
||||
needs: ["build cp2k daint","test cp2k daint","benchmark cp2k 1 daint node"]
|
||||
timeout: 6h
|
||||
image: ${CSCS_IMAGE_NAME}
|
||||
before_script:
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
|
||||
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
|
||||
script:
|
||||
- cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp
|
||||
variables:
|
||||
SLURM_CPU_BIND: cores
|
||||
SLURM_CPUS_PER_TASK: 3
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_MPI_TYPE: pmi2
|
||||
SLURM_NTASKS: 72
|
||||
SLURM_NTASKS_PER_NODE: 72
|
||||
SLURM_TIMELIMIT: 30
|
||||
USE_MPI: YES
|
||||
# EOF
|
||||
|
|
|
|||
|
|
@ -1,151 +0,0 @@
|
|||
include:
|
||||
- remote: 'https://gitlab.com/cscs-ci/recipes/-/raw/master/templates/v2/.ci-ext.yml'
|
||||
|
||||
stages:
|
||||
- deps
|
||||
- cp2k
|
||||
- test
|
||||
- benchmark
|
||||
|
||||
variables:
|
||||
REPOSITORY: cp2k_daint
|
||||
BUILDER: spack
|
||||
VERSION: psmp
|
||||
TAG: "${BUILDER}_${VERSION}_h100"
|
||||
UBUNTU_IMAGE_NAME: "docker.io/nvidia/cuda:12.9.2-devel-ubuntu24.04"
|
||||
CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
|
||||
DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
|
||||
|
||||
build deps daint:
|
||||
extends: .container-builder-cscs-gh200
|
||||
stage: deps
|
||||
timeout: 6h
|
||||
before_script:
|
||||
- DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_daint_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
|
||||
- export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
|
||||
- echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
|
||||
artifacts:
|
||||
reports:
|
||||
dotenv: build.env
|
||||
variables:
|
||||
DOCKER_BUILD_ARGS: '[
|
||||
"BASE_IMAGE",
|
||||
"CP2K_VERSION",
|
||||
"FEATURE_FLAGS",
|
||||
"NUM_PROCS"
|
||||
]'
|
||||
DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
|
||||
BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
|
||||
CP2K_VERSION: ${VERSION}
|
||||
FEATURE_FLAGS: "-ef openpmd -gpu GH200 -np 4"
|
||||
NUM_PROCS: 64
|
||||
KUBERNETES_CPU_REQUEST: 64
|
||||
KUBERNETES_CPU_LIMIT: 64
|
||||
KUBERNETES_MEMORY_REQUEST: 256Gi
|
||||
KUBERNETES_MEMORY_LIMIT: 256Gi
|
||||
|
||||
build cp2k daint:
|
||||
extends: .container-builder-cscs-gh200
|
||||
stage: cp2k
|
||||
needs: ["build deps daint"]
|
||||
timeout: 6h
|
||||
before_script:
|
||||
- echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
|
||||
after_script:
|
||||
- podman images
|
||||
- podman push ${PERSIST_IMAGE_NAME} ${DOCKERHUB_IMAGE_NAME}
|
||||
variables:
|
||||
DOCKER_BUILD_ARGS: '[
|
||||
"BASE_IMAGE",
|
||||
"DEPS_IMAGE",
|
||||
"FEATURE_FLAGS",
|
||||
"NUM_PROCS"
|
||||
]'
|
||||
DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
|
||||
BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
|
||||
DEPS_IMAGE: ${DEPS_IMAGE_NAME}
|
||||
FEATURE_FLAGS: "-ef openpmd -gpu GH200"
|
||||
NUM_PROCS: 32
|
||||
KUBERNETES_CPU_REQUEST: 32
|
||||
KUBERNETES_CPU_LIMIT: 32
|
||||
PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
|
||||
|
||||
test cp2k daint:
|
||||
extends: .baremetal-runner-daint-gh200
|
||||
stage: test
|
||||
needs: ["build cp2k daint"]
|
||||
timeout: 6h
|
||||
script:
|
||||
- podman run --device nvidia.com/gpu=0 --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
|
||||
- podman run --device nvidia.com/gpu=0 --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -bind-to socket -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp
|
||||
variables:
|
||||
SLURM_CPUS_PER_TASK: 4
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_NTASKS: 8
|
||||
SLURM_NTASKS_PER_NODE: 8
|
||||
SLURM_TIMELIMIT: 15
|
||||
USE_MPI: YES
|
||||
|
||||
regression test cp2k daint:
|
||||
extends: .baremetal-runner-daint-gh200
|
||||
stage: test
|
||||
needs: ["build cp2k daint"]
|
||||
timeout: 6h
|
||||
script:
|
||||
- git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
|
||||
- podman run --device nvidia.com/gpu=all --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
|
||||
variables:
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_NTASKS: 224
|
||||
SLURM_TIMELIMIT: 60
|
||||
USE_MPI: YES
|
||||
|
||||
benchmark cp2k 1 daint node:
|
||||
extends: .container-runner-daint-gh200
|
||||
stage: benchmark
|
||||
needs: ["build cp2k daint","test cp2k daint"]
|
||||
timeout: 6h
|
||||
image: ${CSCS_IMAGE_NAME}
|
||||
before_script:
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
|
||||
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
|
||||
script:
|
||||
- cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
|
||||
variables:
|
||||
SLURM_CPU_BIND: cores
|
||||
SLURM_CPUS_PER_TASK: 3
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_MPI_TYPE: pmi2
|
||||
SLURM_NTASKS: 72
|
||||
SLURM_NTASKS_PER_NODE: 72
|
||||
SLURM_TIMELIMIT: 30
|
||||
USE_MPI: YES
|
||||
|
||||
benchmark cp2k 1 daint node elpa:
|
||||
extends: .container-runner-daint-gh200
|
||||
stage: benchmark
|
||||
needs: ["build cp2k daint","test cp2k daint","benchmark cp2k 1 daint node"]
|
||||
timeout: 6h
|
||||
image: ${CSCS_IMAGE_NAME}
|
||||
before_script:
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
|
||||
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
|
||||
script:
|
||||
- cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp
|
||||
variables:
|
||||
SLURM_CPU_BIND: cores
|
||||
SLURM_CPUS_PER_TASK: 3
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_MPI_TYPE: pmi2
|
||||
SLURM_NTASKS: 72
|
||||
SLURM_NTASKS_PER_NODE: 72
|
||||
SLURM_TIMELIMIT: 30
|
||||
USE_MPI: YES
|
||||
|
|
@ -12,16 +12,16 @@ variables:
|
|||
BUILDER: spack
|
||||
VERSION: psmp
|
||||
TAG: "${BUILDER}_${VERSION}"
|
||||
UBUNTU_IMAGE_NAME: "ubuntu:26.04"
|
||||
UBUNTU_IMAGE_NAME: "ubuntu:24.04"
|
||||
CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
|
||||
DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
|
||||
|
||||
build deps eiger:
|
||||
extends: .container-builder-cscs-zen2
|
||||
stage: deps
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
before_script:
|
||||
- DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
|
||||
- DEPS_IMAGE_TAG=`cat ci/cscs_eiger_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16`
|
||||
- export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
|
||||
- echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
|
||||
artifacts:
|
||||
|
|
@ -31,24 +31,18 @@ build deps eiger:
|
|||
DOCKER_BUILD_ARGS: '[
|
||||
"BASE_IMAGE",
|
||||
"CP2K_VERSION",
|
||||
"FEATURE_FLAGS",
|
||||
"NUM_PROCS"
|
||||
"LOG_LINES"
|
||||
]'
|
||||
DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
|
||||
BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
|
||||
CP2K_VERSION: ${VERSION}
|
||||
FEATURE_FLAGS: "-ef openpmd -np 4"
|
||||
NUM_PROCS: 64
|
||||
KUBERNETES_CPU_REQUEST: 64
|
||||
KUBERNETES_CPU_LIMIT: 64
|
||||
KUBERNETES_MEMORY_REQUEST: 128Gi
|
||||
KUBERNETES_MEMORY_LIMIT: 128Gi
|
||||
LOG_LINES: 200
|
||||
|
||||
build cp2k eiger:
|
||||
extends: .container-builder-cscs-zen2
|
||||
stage: cp2k
|
||||
needs: ["build deps eiger"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
before_script:
|
||||
- echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
|
||||
after_script:
|
||||
|
|
@ -57,27 +51,20 @@ build cp2k eiger:
|
|||
variables:
|
||||
DOCKER_BUILD_ARGS: '[
|
||||
"BASE_IMAGE",
|
||||
"DEPS_IMAGE",
|
||||
"FEATURE_FLAGS",
|
||||
"NUM_PROCS"
|
||||
"DEPS_IMAGE"
|
||||
]'
|
||||
DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
|
||||
BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
|
||||
DEPS_IMAGE: ${DEPS_IMAGE_NAME}
|
||||
FEATURE_FLAGS: "-ef openpmd"
|
||||
NUM_PROCS: 32
|
||||
KUBERNETES_CPU_REQUEST: 32
|
||||
KUBERNETES_CPU_LIMIT: 32
|
||||
PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
|
||||
|
||||
test cp2k eiger:
|
||||
extends: .baremetal-runner-eiger-zen2
|
||||
stage: test
|
||||
needs: ["build cp2k eiger"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
script:
|
||||
- podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
|
||||
- podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} mpiexec -genv OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} -n ${SLURM_NTASKS} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md_elpa.inp
|
||||
variables:
|
||||
SLURM_CONSTRAINT: mc
|
||||
SLURM_CPUS_PER_TASK: 4
|
||||
|
|
@ -86,58 +73,36 @@ test cp2k eiger:
|
|||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_NTASKS: 8
|
||||
SLURM_NTASKS_PER_NODE: 8
|
||||
SLURM_TIMELIMIT: 15
|
||||
SLURM_TIMELIMIT: 10
|
||||
USE_MPI: YES
|
||||
|
||||
regression test cp2k eiger:
|
||||
extends: .baremetal-runner-eiger-zen2
|
||||
stage: test
|
||||
needs: ["build cp2k eiger","test cp2k eiger"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
script:
|
||||
- git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
|
||||
- podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
|
||||
- podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/bin ${VERSION} 2>&1 || true
|
||||
variables:
|
||||
SLURM_CONSTRAINT: mc
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_NTASKS: 128
|
||||
SLURM_TIMELIMIT: 60
|
||||
SLURM_TIMELIMIT: 30
|
||||
USE_MPI: YES
|
||||
|
||||
benchmark cp2k 1 eiger node:
|
||||
extends: .container-runner-eiger-zen2
|
||||
stage: benchmark
|
||||
needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
image: ${CSCS_IMAGE_NAME}
|
||||
before_script:
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/share/cp2k/data
|
||||
script:
|
||||
- cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md.inp
|
||||
variables:
|
||||
SLURM_CONSTRAINT: mc
|
||||
SLURM_CPUS_PER_TASK: 1
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_MPI_TYPE: pmi2
|
||||
SLURM_NTASKS: 128
|
||||
SLURM_NTASKS_PER_NODE: 128
|
||||
SLURM_TIMELIMIT: 30
|
||||
USE_MPI: YES
|
||||
|
||||
benchmark cp2k 1 eiger node elpa:
|
||||
extends: .container-runner-eiger-zen2
|
||||
stage: benchmark
|
||||
needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger","benchmark cp2k 1 eiger node"]
|
||||
timeout: 6h
|
||||
image: ${CSCS_IMAGE_NAME}
|
||||
before_script:
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
|
||||
script:
|
||||
- cp2k.popt /opt/cp2k/benchmarks/CI/H2O-128_md_elpa.inp
|
||||
- cp2k /opt/cp2k/benchmarks/CI/H2O-128_md.inp
|
||||
variables:
|
||||
SLURM_CONSTRAINT: mc
|
||||
SLURM_CPUS_PER_TASK: 1
|
||||
|
|
@ -154,11 +119,10 @@ benchmark cp2k 2 eiger nodes:
|
|||
extends: .container-runner-eiger-zen2
|
||||
stage: benchmark
|
||||
needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
image: ${CSCS_IMAGE_NAME}
|
||||
before_script:
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
|
||||
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/share/cp2k/data
|
||||
script:
|
||||
- cp2k /opt/cp2k/benchmarks/CI/H2O-512_md.inp
|
||||
variables:
|
||||
|
|
@ -173,25 +137,4 @@ benchmark cp2k 2 eiger nodes:
|
|||
SLURM_TIMELIMIT: 30
|
||||
USE_MPI: YES
|
||||
|
||||
benchmark cp2k 2 eiger nodes elpa:
|
||||
extends: .container-runner-eiger-zen2
|
||||
stage: benchmark
|
||||
needs: ["build cp2k eiger","test cp2k eiger","regression test cp2k eiger","benchmark cp2k 2 eiger nodes"]
|
||||
timeout: 6h
|
||||
image: ${CSCS_IMAGE_NAME}
|
||||
before_script:
|
||||
- export CP2K_DATA_DIR=/opt/cp2k/install/share/cp2k/data
|
||||
- export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}
|
||||
script:
|
||||
- cp2k /opt/cp2k/benchmarks/CI/H2O-512_md_elpa.inp
|
||||
variables:
|
||||
SLURM_CONSTRAINT: mc
|
||||
SLURM_CPUS_PER_TASK: 1
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 2
|
||||
SLURM_MPI_TYPE: pmi2
|
||||
SLURM_NTASKS: 256
|
||||
SLURM_NTASKS_PER_NODE: 128
|
||||
SLURM_TIMELIMIT: 30
|
||||
USE_MPI: YES
|
||||
# EOF
|
||||
|
|
|
|||
|
|
@ -11,16 +11,16 @@ variables:
|
|||
BUILDER: spack
|
||||
VERSION: ssmp
|
||||
TAG: "${BUILDER}_${VERSION}"
|
||||
UBUNTU_IMAGE_NAME: "ubuntu:26.04"
|
||||
UBUNTU_IMAGE_NAME: "ubuntu:24.04"
|
||||
CSCS_IMAGE_NAME: "${CSCS_REGISTRY_PATH}/${REPOSITORY}:${TAG}_${CI_COMMIT_SHORT_SHA}"
|
||||
DOCKERHUB_IMAGE_NAME: "docker.io/${DOCKERHUB_USERNAME}/${REPOSITORY}:${TAG}"
|
||||
|
||||
build deps eiger:
|
||||
extends: .container-builder-cscs-zen2
|
||||
stage: deps
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
before_script:
|
||||
- DEPS_IMAGE_TAG=$(cat make_cp2k.sh ci/cscs_eiger_${TAG}.yaml ci/docker/build_deps_spack.Dockerfile $(find tools/spack -type f | sort) | sha256sum | head -c 16)
|
||||
- DEPS_IMAGE_TAG=`cat ci/cscs_eiger_${TAG}.yaml ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile $(find tools/spack -type f) $(find cmake -type f) | sha256sum - | head -c 16`
|
||||
- export PERSIST_IMAGE_NAME=${CSCS_REGISTRY_PATH}/base/${REPOSITORY}:${TAG}_${DEPS_IMAGE_TAG}
|
||||
- echo "DEPS_IMAGE_NAME=${PERSIST_IMAGE_NAME}" | tee build.env
|
||||
artifacts:
|
||||
|
|
@ -30,24 +30,18 @@ build deps eiger:
|
|||
DOCKER_BUILD_ARGS: '[
|
||||
"BASE_IMAGE",
|
||||
"CP2K_VERSION",
|
||||
"FEATURE_FLAGS",
|
||||
"NUM_PROCS"
|
||||
"LOG_LINES"
|
||||
]'
|
||||
DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
|
||||
BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
|
||||
CP2K_VERSION: ${VERSION}
|
||||
FEATURE_FLAGS: "-np 4"
|
||||
NUM_PROCS: 64
|
||||
KUBERNETES_CPU_REQUEST: 64
|
||||
KUBERNETES_CPU_LIMIT: 64
|
||||
KUBERNETES_MEMORY_REQUEST: 64Gi
|
||||
KUBERNETES_MEMORY_LIMIT: 64Gi
|
||||
LOG_LINES: 200
|
||||
|
||||
build cp2k eiger:
|
||||
extends: .container-builder-cscs-zen2
|
||||
stage: cp2k
|
||||
needs: ["build deps eiger"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
before_script:
|
||||
- echo ${DOCKERHUB_TOKEN} | podman login docker.io --username ${DOCKERHUB_USERNAME} --password-stdin
|
||||
after_script:
|
||||
|
|
@ -56,24 +50,18 @@ build cp2k eiger:
|
|||
variables:
|
||||
DOCKER_BUILD_ARGS: '[
|
||||
"BASE_IMAGE",
|
||||
"DEPS_IMAGE",
|
||||
"FEATURE_FLAGS",
|
||||
"NUM_PROCS"
|
||||
"DEPS_IMAGE"
|
||||
]'
|
||||
DOCKERFILE: ci/docker/build_${CI_JOB_STAGE}_${BUILDER}.Dockerfile
|
||||
BASE_IMAGE: ${UBUNTU_IMAGE_NAME}
|
||||
DEPS_IMAGE: ${DEPS_IMAGE_NAME}
|
||||
FEATURE_FLAGS: ""
|
||||
NUM_PROCS: 32
|
||||
KUBERNETES_CPU_REQUEST: 32
|
||||
KUBERNETES_CPU_LIMIT: 32
|
||||
PERSIST_IMAGE_NAME: ${CSCS_IMAGE_NAME}
|
||||
|
||||
test cp2k eiger:
|
||||
extends: .baremetal-runner-eiger-zen2
|
||||
stage: test
|
||||
needs: ["build cp2k eiger"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
script:
|
||||
- podman run --env OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp
|
||||
variables:
|
||||
|
|
@ -84,20 +72,22 @@ test cp2k eiger:
|
|||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_NTASKS: 1
|
||||
SLURM_NTASKS_PER_NODE: 1
|
||||
SLURM_TIMELIMIT: 15
|
||||
SLURM_TIMELIMIT: 10
|
||||
|
||||
regression test cp2k eiger:
|
||||
extends: .baremetal-runner-eiger-zen2
|
||||
stage: test
|
||||
needs: ["build cp2k eiger","test cp2k eiger"]
|
||||
timeout: 6h
|
||||
timeout: 1h
|
||||
script:
|
||||
- git --no-pager log -1 --pretty="%nCommitSHA:%x20%H%nCommitTime:%x20%ci%nCommitAuthor:%x20%an%nCommitSubject:%x20%s%n"
|
||||
- podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/install/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/install/bin ${VERSION} 2>&1 || true
|
||||
- podman run --shm-size=1g -v ${PWD}:/mnt ${DOCKERHUB_IMAGE_NAME} /opt/cp2k/tests/do_regtest.py --cp2kdatadir /opt/cp2k/share/cp2k/data --maxtasks ${SLURM_NTASKS} --mpiexec "mpiexec -bind-to none" --keepalive /opt/cp2k/bin ${VERSION} 2>&1 || true
|
||||
variables:
|
||||
SLURM_CONSTRAINT: mc
|
||||
SLURM_DEBUG: 1
|
||||
SLURM_HINT: nomultithread
|
||||
SLURM_JOB_NUM_NODES: 1
|
||||
SLURM_NTASKS: 128
|
||||
SLURM_TIMELIMIT: 60
|
||||
SLURM_TIMELIMIT: 30
|
||||
|
||||
# EOF
|
||||
|
|
|
|||
|
|
@ -3,63 +3,118 @@
|
|||
# A stand-alone build in this folder can be performed with:
|
||||
# podman build --build-arg DEPS_IMAGE=<image id> --shm-size=1g -f build_cp2k_spack.Dockerfile ../../
|
||||
#
|
||||
# Stage 2: Build CP2K
|
||||
# Author: Matthias Krack
|
||||
#
|
||||
# Stage 2a: Build CP2K
|
||||
|
||||
ARG BASE_IMAGE=${BASE_IMAGE:-ubuntu:26.04}
|
||||
ARG DEPS_IMAGE=${DEPS_IMAGE:-}
|
||||
ARG BASE_IMAGE="ubuntu:24.04"
|
||||
ARG DEPS_IMAGE=""
|
||||
|
||||
FROM "${DEPS_IMAGE}" AS build_cp2k
|
||||
FROM ${DEPS_IMAGE} AS build_cp2k
|
||||
|
||||
# Setup CUDA environment
|
||||
ENV CUDA_HOME=/usr/local/cuda
|
||||
ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}"
|
||||
# Store build arguments from base image needed in next stage
|
||||
RUN echo "${CP2K_VERSION}" >/CP2K_VERSION
|
||||
|
||||
# Retrieve the number of available CPU cores
|
||||
ARG NUM_PROCS
|
||||
ENV NUM_PROCS=${NUM_PROCS:-32}
|
||||
|
||||
ARG FEATURE_FLAGS
|
||||
ENV FEATURE_FLAGS=${FEATURE_FLAGS:-}
|
||||
|
||||
# Build CP2K
|
||||
# Build CP2K with CMake
|
||||
WORKDIR /opt/cp2k
|
||||
COPY ./src ./src
|
||||
COPY ./data ./data
|
||||
COPY ./tools/build_utils ./tools/build_utils
|
||||
COPY ./CMakeLists.txt ./
|
||||
COPY ./benchmarks/CI ./benchmarks/CI
|
||||
COPY ./cmake ./cmake
|
||||
COPY ./CMakeLists.txt .
|
||||
COPY ./data ./data
|
||||
COPY ./src ./src
|
||||
COPY ./tests ./tests
|
||||
COPY ./tools/build_utils ./tools/build_utils
|
||||
|
||||
RUN ./make_cp2k.sh -cray -cv ${CP2K_VERSION} -uc no -j${NUM_PROCS} ${FEATURE_FLAGS}
|
||||
# Run CMake
|
||||
RUN /bin/bash -c -o pipefail "source ./cmake/cmake_cp2k.sh spack ${CP2K_VERSION}"
|
||||
|
||||
# Stage 3: Install CP2K
|
||||
# Compile CP2K
|
||||
ARG LOG_LINES
|
||||
ENV LOG_LINES=${LOG_LINES:-200}
|
||||
WORKDIR /opt/cp2k/build
|
||||
RUN /bin/bash -c -o pipefail " \
|
||||
echo -e '\nCompiling CP2K ... \c'; \
|
||||
if ninja --verbose &>ninja.log; then \
|
||||
echo -e 'done\n'; \
|
||||
echo -e 'Installing CP2K ... \c'; \
|
||||
if ninja --verbose install &>install.log; then \
|
||||
echo -e 'done\n'; \
|
||||
else \
|
||||
echo -e 'failed\n'; \
|
||||
tail -n ${LOG_LINES} install.log; \
|
||||
fi; \
|
||||
cat cmake.log ninja.log install.log | gzip >build_cp2k.log.gz; \
|
||||
else \
|
||||
echo -e 'failed\n'; \
|
||||
tail -n ${LOG_LINES} ninja.log; \
|
||||
cat cmake.log ninja.log | gzip >build_cp2k.log.gz; \
|
||||
fi"
|
||||
|
||||
FROM "${BASE_IMAGE}" AS install_cp2k
|
||||
# Stage 2b: Install CP2K
|
||||
FROM ${BASE_IMAGE} AS install_cp2k
|
||||
|
||||
# Install required packages
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
g++ gcc gfortran \
|
||||
python3 \
|
||||
&& rm -rf /var/lib/apt/lists/*
|
||||
g++ \
|
||||
gcc \
|
||||
gfortran \
|
||||
hwloc \
|
||||
libhwloc-dev \
|
||||
python3 && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Import build arguments from base image
|
||||
COPY --from=build_cp2k /CP2K_VERSION /
|
||||
|
||||
# Install CP2K dependencies built with Spack
|
||||
WORKDIR /opt
|
||||
COPY --from=build_cp2k /opt/spack ./spack
|
||||
|
||||
# Install CP2K binaries
|
||||
WORKDIR /opt/cp2k
|
||||
COPY --from=build_cp2k /opt/cp2k/bin ./bin
|
||||
|
||||
# Install CP2K dependencies built with spack
|
||||
COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack
|
||||
# Install CP2K libraries
|
||||
COPY --from=build_cp2k /opt/cp2k/lib ./lib
|
||||
|
||||
# Install CP2K
|
||||
COPY --from=build_cp2k /opt/cp2k/install ./install
|
||||
# Install CP2K database files
|
||||
COPY --from=build_cp2k /opt/cp2k/share ./share
|
||||
|
||||
# Install CP2K regression tests
|
||||
COPY ./tests ./tests
|
||||
COPY --from=build_cp2k /opt/cp2k/tests ./tests
|
||||
COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks
|
||||
|
||||
# Install CP2K/Quickstep CI benchmarks
|
||||
COPY ./benchmarks/CI ./benchmarks/CI
|
||||
COPY --from=build_cp2k /opt/cp2k/benchmarks/CI ./benchmarks/CI
|
||||
|
||||
# Do not rely only on LD_LIBRARY_PATH because it is fragile
|
||||
COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf
|
||||
RUN ldconfig
|
||||
# Import compressed build log file
|
||||
COPY --from=build_cp2k /opt/cp2k/build/build_cp2k.log.gz /opt/cp2k/build/build_cp2k.log.gz
|
||||
|
||||
# Create entrypoint and finalise container build
|
||||
# Create links to CP2K binaries
|
||||
WORKDIR /opt/cp2k/bin
|
||||
RUN CP2K_VERSION=$(cat /CP2K_VERSION) && \
|
||||
ln -sf cp2k.${CP2K_VERSION} cp2k && \
|
||||
ln -sf cp2k.${CP2K_VERSION} cp2k.$(echo ${CP2K_VERSION} | sed "s/smp/opt/") && \
|
||||
ln -sf cp2k.${CP2K_VERSION} cp2k_shell
|
||||
|
||||
# Update library search path
|
||||
RUN echo "/opt/cp2k/lib\n/opt/spack/view/lib\n/opt/spack/view/lib/MiMiC\n$(dirname $(find /opt/spack ! -type l -name libtorch.so 2>/dev/null || true) 2>/dev/null || true)" >/etc/ld.so.conf.d/cp2k.conf && ldconfig
|
||||
|
||||
# Create entrypoint script file
|
||||
RUN printf "#!/bin/bash\n\
|
||||
ulimit -c 0 -s unlimited\n\
|
||||
\
|
||||
export OMP_STACKSIZE=64M\n\
|
||||
export PATH=/opt/cp2k/bin:/opt/spack/view/bin:\${PATH}\n\
|
||||
exec \"\$@\"" \
|
||||
>/opt/cp2k/bin/entrypoint.sh && chmod 755 /opt/cp2k/bin/entrypoint.sh
|
||||
|
||||
# Create shortcut for regression test
|
||||
RUN printf "/opt/cp2k/tests/do_regtest.py \$* /opt/cp2k/bin $(cat /CP2K_VERSION)" \
|
||||
>/opt/cp2k/bin/run_tests && chmod 755 /opt/cp2k/bin/run_tests
|
||||
|
||||
# Define entrypoint
|
||||
WORKDIR /mnt
|
||||
ENTRYPOINT ["/opt/cp2k/install/bin/launch"]
|
||||
CMD ["cp2k", "--help", "--version"]
|
||||
ENTRYPOINT ["/opt/cp2k/bin/entrypoint.sh"]
|
||||
CMD ["cp2k", "--help"]
|
||||
|
||||
# EOF
|
||||
|
|
|
|||
|
|
@ -3,57 +3,88 @@
|
|||
# A stand-alone build in this folder can be performed with:
|
||||
# podman build --shm-size=1g -f build_deps_spack.Dockerfile ../../
|
||||
#
|
||||
# Author: Matthias Krack
|
||||
#
|
||||
# Stage 1: Create a base image providing the dependencies for building a CP2K binary
|
||||
|
||||
ARG BASE_IMAGE=${BASE_IMAGE:-ubuntu:26.04}
|
||||
ARG BASE_IMAGE="ubuntu:24.04"
|
||||
|
||||
FROM "${BASE_IMAGE}" AS build_deps
|
||||
FROM ${BASE_IMAGE} AS build_deps
|
||||
|
||||
# Install packages required to build the CP2K dependencies with Spack
|
||||
RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
|
||||
bzip2 \
|
||||
ca-certificates \
|
||||
cmake \
|
||||
g++ gcc gfortran \
|
||||
g++ \
|
||||
gcc \
|
||||
gfortran \
|
||||
git \
|
||||
gnupg \
|
||||
hwloc \
|
||||
libhwloc-dev \
|
||||
libssh-dev \
|
||||
libssl-dev \
|
||||
libtool \
|
||||
libtool-bin \
|
||||
lsb-release \
|
||||
make \
|
||||
ninja-build \
|
||||
patch \
|
||||
pkgconf \
|
||||
python3 \
|
||||
python3-dev \
|
||||
python3-pip \
|
||||
python3-venv \
|
||||
unzip \
|
||||
wget \
|
||||
xxd \
|
||||
xz-utils \
|
||||
zstd \
|
||||
&& rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Setup CUDA environment
|
||||
ENV CUDA_HOME=/usr/local/cuda
|
||||
ENV LD_LIBRARY_PATH="${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}"
|
||||
zstd && rm -rf /var/lib/apt/lists/*
|
||||
|
||||
# Retrieve the number of available CPU cores
|
||||
ARG NUM_PROCS
|
||||
ENV NUM_PROCS=${NUM_PROCS:-32}
|
||||
|
||||
# Install Spack and Spack packages
|
||||
WORKDIR /root/spack
|
||||
ARG SPACK_VERSION
|
||||
ENV SPACK_VERSION=${SPACK_VERSION:-1.1.0}
|
||||
ARG SPACK_PACKAGES_VERSION
|
||||
ENV SPACK_PACKAGES_VERSION=${SPACK_PACKAGES_VERSION:-2025.11.0}
|
||||
ARG SPACK_REPO=https://github.com/spack/spack
|
||||
ENV SPACK_ROOT=/opt/spack-${SPACK_VERSION}
|
||||
ARG SPACK_PACKAGES_REPO=https://github.com/spack/spack-packages
|
||||
ENV SPACK_PACKAGES_ROOT=/opt/spack-packages-${SPACK_PACKAGES_VERSION}
|
||||
RUN mkdir -p ${SPACK_ROOT} \
|
||||
&& wget -q ${SPACK_REPO}/archive/v${SPACK_VERSION}.tar.gz \
|
||||
&& tar -xzf v${SPACK_VERSION}.tar.gz -C /opt && rm -f v${SPACK_VERSION}.tar.gz \
|
||||
&& mkdir -p ${SPACK_PACKAGES_ROOT} \
|
||||
&& wget -q ${SPACK_PACKAGES_REPO}/archive/v${SPACK_PACKAGES_VERSION}.tar.gz \
|
||||
&& tar -xzf v${SPACK_PACKAGES_VERSION}.tar.gz -C /opt && rm -f v${SPACK_PACKAGES_VERSION}.tar.gz
|
||||
|
||||
ENV PATH="${SPACK_ROOT}/bin:${PATH}"
|
||||
|
||||
# Add Spack packages builtin repository
|
||||
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/builtin
|
||||
|
||||
# Find all compilers
|
||||
RUN spack compiler find
|
||||
|
||||
# Find all external packages
|
||||
RUN spack external find --all --not-buildable
|
||||
|
||||
# Copy Spack configuration and build recipes
|
||||
ARG CP2K_VERSION
|
||||
ENV CP2K_VERSION=${CP2K_VERSION:-psmp}
|
||||
COPY ./tools/spack/cp2k_deps_${CP2K_VERSION}.yaml ./
|
||||
RUN sed -i -e "s/~xpmem/+xpmem/" cp2k_deps_${CP2K_VERSION}.yaml
|
||||
COPY ./tools/spack/cp2k_dev_repo ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev_repo/
|
||||
RUN spack repo add --scope site ${SPACK_PACKAGES_ROOT}/repos/spack_repo/cp2k_dev_repo/
|
||||
RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \
|
||||
spack -e myenv repo list
|
||||
|
||||
ARG FEATURE_FLAGS
|
||||
ENV FEATURE_FLAGS=${FEATURE_FLAGS:-}
|
||||
# Install CP2K dependencies via Spack
|
||||
RUN spack -e myenv concretize -f
|
||||
RUN spack -e myenv env depfile -o spack_makefile
|
||||
RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse
|
||||
|
||||
# Build CP2K dependencies
|
||||
WORKDIR /opt/cp2k
|
||||
COPY ./tools/spack ./tools/spack
|
||||
COPY ./tools/docker ./tools/docker
|
||||
COPY ./make_cp2k.sh .
|
||||
|
||||
RUN ./make_cp2k.sh -bd_only -cray -cv ${CP2K_VERSION} -uc no -ue -j${NUM_PROCS} ${FEATURE_FLAGS}
|
||||
# EOF
|
||||
|
|
|
|||
|
|
@ -5,9 +5,8 @@
|
|||
#! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
#!-------------------------------------------------------------------------------------------------!
|
||||
|
||||
set(CP2K_C_COMPILER_LIST
|
||||
"GNU;Intel;IntelLLVM;NAG;Cray;PGI;NVHPC;Clang;AppleClang")
|
||||
set(CP2K_Fortran_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI;NVHPC")
|
||||
set(CP2K_C_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI;Clang;AppleClang")
|
||||
set(CP2K_Fortran_COMPILER_LIST "GNU;Intel;IntelLLVM;NAG;Cray;PGI")
|
||||
|
||||
if(NOT CMAKE_C_COMPILER_ID IN_LIST CP2K_C_COMPILER_LIST)
|
||||
message(
|
||||
|
|
@ -50,28 +49,11 @@ add_compile_options(
|
|||
"$<$<COMPILE_LANG_AND_ID:C,GNU>:-Wno-deprecated-declarations;-Wno-vla-parameter>"
|
||||
)
|
||||
|
||||
# -- Apple Silicon + GCC: -march=native expands internally to -march=apple-m1
|
||||
# (invalid). Use -mcpu=native instead.
|
||||
set(_CP2K_GNU_NATIVE_TUNE "-march=native;-mtune=native")
|
||||
if(APPLE
|
||||
AND CMAKE_SYSTEM_PROCESSOR STREQUAL "arm64"
|
||||
AND (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU"
|
||||
OR CMAKE_C_COMPILER_ID STREQUAL "GNU"
|
||||
OR CMAKE_CXX_COMPILER_ID STREQUAL "GNU"))
|
||||
set(_CP2K_GNU_NATIVE_TUNE "-mcpu=native")
|
||||
endif()
|
||||
if(APPLE)
|
||||
add_definitions(-D__MACOSX)
|
||||
endif()
|
||||
if(APPLE OR BSD)
|
||||
add_definitions(-D__NO_STATM_ACCESS)
|
||||
endif()
|
||||
|
||||
# Release
|
||||
add_compile_options(
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O3;-march=native;-mtune=native;-funroll-loops>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O3;-march=native;-mtune=native;-funroll-loops>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O3;-march=native;-mtune=native;-funroll-loops>"
|
||||
)
|
||||
|
||||
# Generic
|
||||
|
|
@ -82,27 +64,19 @@ add_compile_options(
|
|||
)
|
||||
|
||||
# Debug
|
||||
|
||||
# TODO: Replace deprecated MASTER constructs with MASKED (only available since
|
||||
# GCC 12) and remove "-Wno-error=deprecated-openmp" once GCC 11 support is
|
||||
# dropped.
|
||||
add_compile_options(
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O1;${_CP2K_GNU_NATIVE_TUNE}>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O1;${_CP2K_GNU_NATIVE_TUNE}>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O1;${_CP2K_GNU_NATIVE_TUNE};-Wall;-Wextra;-Werror>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>,$<VERSION_GREATER_EQUAL:$<C_COMPILER_VERSION>,16>>:-Wno-error=deprecated-openmp>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-O1;-march=native;-mtune=native>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,GNU>>:-O1;-march=native;-mtune=native>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,GNU>>:-O1;-march=native;-mtune=native;-Wall;-Wextra;-Werror>"
|
||||
)
|
||||
# FIXME: GCC 16 diagnoses legacy character-length mismatches that were not
|
||||
# reported by earlier GCC versions. Restore "-Werror=character-truncation" after
|
||||
# auditing and resolving them.
|
||||
add_compile_options(
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fsanitize=leak;-Werror=realloc-lhs>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-fcheck=all,no-array-temps;-finline-matmul-limit=0>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-ffpe-trap=invalid,zero,overflow>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-finit-derived;-finit-real=snan;-finit-integer=-42>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=aliasing;-Werror=ampersand;-Werror=c-binding-type>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=intrinsics-std;-Werror=intrinsic-shadow>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=line-truncation;-Werror=tabs;-Werror=target-lifetime>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=character-truncation;-Werror=intrinsic-shadow>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=intrinsics-std;-Werror=line-truncation;-Werror=tabs;-Werror=target-lifetime>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=underflow;-Werror=unused-but-set-variable;-Werror=unused-variable>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=unused-dummy-argument;-Werror=unused-parameter>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Werror=unused-label;-Werror=conversion;-Werror=zerotrip>"
|
||||
|
|
@ -115,7 +89,7 @@ add_link_options(
|
|||
|
||||
# Conventions
|
||||
add_compile_options(
|
||||
"$<$<CONFIG:CONVENTIONS>:-O1;${_CP2K_GNU_NATIVE_TUNE}>"
|
||||
"$<$<CONFIG:CONVENTIONS>:-O1;-march=native;-mtune=native>"
|
||||
"$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Wno-pedantic;-Wall;-Wextra;-Wsurprising>"
|
||||
"$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Warray-temporaries;-Wconversion-extra;-Wimplicit-interface>"
|
||||
"$<$<AND:$<CONFIG:CONVENTIONS>,$<COMPILE_LANG_AND_ID:Fortran,GNU>>:-Wimplicit-procedure;-Wreal-q-constant;-Walign-commons>"
|
||||
|
|
@ -127,46 +101,23 @@ add_compile_options(
|
|||
|
||||
# Coverage
|
||||
add_compile_options(
|
||||
"$<$<CONFIG:COVERAGE>:-coverage;-fkeep-static-functions;-O1;${_CP2K_GNU_NATIVE_TUNE}>"
|
||||
"$<$<CONFIG:COVERAGE>:-coverage;-fkeep-static-functions;-O1;-march=native;-mtune=native>"
|
||||
)
|
||||
add_compile_definitions("$<$<CONFIG:COVERAGE>:__NO_ABORT>")
|
||||
|
||||
# Address Sanitizer
|
||||
add_compile_options(
|
||||
"$<$<CONFIG:ASAN>:-fsanitize=address;-no-pie;-O3;${_CP2K_GNU_NATIVE_TUNE};-funroll-loops>"
|
||||
"$<$<CONFIG:ASAN>:-fsanitize=address;-no-pie;-O3;-march=native;-mtune=native;-funroll-loops>"
|
||||
)
|
||||
add_link_options("$<$<CONFIG:ASAN>:-fsanitize=address>")
|
||||
|
||||
# =========================== Intel oneAPI Compilers ===========================
|
||||
|
||||
# Baseline
|
||||
add_compile_options(
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,Intel,IntelLLVM>:-g;-traceback>"
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-free;-stand;f08;-fpp;-qopenmp;-heap-arrays;-D__MAX_CONTR=4>"
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-fp-model;consistent;-fpscomp;logicals>"
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>:-free;-stand;f08;-fpp;-qopenmp;-D__MAX_CONTR=4>"
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>:-fp-model;consistent;-fpscomp;logicals>"
|
||||
)
|
||||
|
||||
# Release
|
||||
add_compile_options(
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O3;-xHOST;-D__HAS_IEEE_EXCEPTIONS>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O2;-xHOST;-D__HAS_IEEE_EXCEPTIONS>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:CXX,IntelLLVM>>:-O3;-xHOST>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O3;-xHOST>")
|
||||
|
||||
# Debug
|
||||
add_compile_options(
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O0;-debug>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O0;-debug>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:CXX,IntelLLVM>>:-O0;-g>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O0;-g>")
|
||||
|
||||
# =============================== Other Compilers ==============================
|
||||
|
||||
# Baseline
|
||||
add_compile_options(
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,PGI,NVHPC>:-Mfreeform;-Mextend;-Mallocatable=03>"
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,Intel>:-free;-stand f18;-fpp;-qopenmp;-heap-arrays;-D__MAX_CONTR=4>"
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>:-free;-fpp;-qopenmp;-D__MAX_CONTR=4>"
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,PGI>:-Mfreeform;-Mextend;-Mallocatable=03>"
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,NAG>:-f2008;-free;-Warn=reallocation;-Warn=subnormal>"
|
||||
"$<$<COMPILE_LANG_AND_ID:Fortran,Cray>:-f;free;-M3105;-ME7212;-hnoacc;-M1234>"
|
||||
)
|
||||
|
|
@ -175,12 +126,15 @@ add_compile_options(
|
|||
|
||||
# Release
|
||||
add_compile_options(
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,PGI,NVHPC>>:-fast>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,PGI>>:-fast>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O3;-g;-D__HAS_IEEE_EXCEPTIONS>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O3;-g;-D__HAS_IEEE_EXCEPTIONS>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,Cray>>:-O2;-G2>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:Fortran,NAG>>:-gline>")
|
||||
add_compile_options(
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,PGI,NVHPC>>:-fast>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,PGI>>:-fast>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,Intel>>:-O3;-g>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O3;-g>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,Cray>>:-O3>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,NAG>>:-gline>"
|
||||
"$<$<AND:$<CONFIG:RELEASE>,$<COMPILE_LANG_AND_ID:C,Clang>>:-O3;-funroll-loops>"
|
||||
|
|
@ -190,11 +144,14 @@ add_compile_options(
|
|||
|
||||
# Debug
|
||||
add_compile_options(
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,PGI,NVHPC>>:-g>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,PGI>>:-g>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,Intel>>:-O2;-debug>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,IntelLLVM>>:-O2;-debug>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:Fortran,Cray>>:-G2>")
|
||||
add_compile_options(
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,PGI,NVHPC>>:-fast>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,PGI>>:-fast>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,Intel>>:-O2;-g>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,IntelLLVM>>:-O2;-g>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,Cray>>:-G2>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,NAG>>:-g;-C>"
|
||||
"$<$<AND:$<CONFIG:DEBUG>,$<COMPILE_LANG_AND_ID:C,Clang>>:-O1;-g;-fno-omit-frame-pointer>"
|
||||
|
|
@ -203,13 +160,11 @@ add_compile_options(
|
|||
|
||||
# =================================== Tweaks ===================================
|
||||
# Workaround https://gitlab.kitware.com/cmake/cmake/-/issues/27231
|
||||
if(TARGET MPI::MPI_Fortran)
|
||||
get_target_property(opts MPI::MPI_Fortran INTERFACE_COMPILE_OPTIONS)
|
||||
set_target_properties(
|
||||
MPI::MPI_Fortran PROPERTIES INTERFACE_COMPILE_OPTIONS
|
||||
"$<$<COMPILE_LANGUAGE:Fortran>:${opts}>")
|
||||
unset(opts)
|
||||
endif()
|
||||
get_target_property(opts MPI::MPI_Fortran INTERFACE_COMPILE_OPTIONS)
|
||||
set_target_properties(
|
||||
MPI::MPI_Fortran PROPERTIES INTERFACE_COMPILE_OPTIONS
|
||||
"$<$<COMPILE_LANGUAGE:Fortran>:${opts}>")
|
||||
unset(opts)
|
||||
|
||||
if(CMAKE_C_COMPILER_ID STREQUAL "AppleClang")
|
||||
set(CMAKE_Fortran_MODOUT_FLAG "-ef") # override to get lower-case module file
|
||||
|
|
@ -232,10 +187,3 @@ if(CMAKE_C_COMPILER_ID STREQUAL "Cray" AND CMAKE_C_COMPILER_VERSION
|
|||
list(FILTER CMAKE_C_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc")
|
||||
list(FILTER CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES EXCLUDE REGEX "tcmalloc")
|
||||
endif()
|
||||
|
||||
# Suppress GFortran runtime warnings when LIBXS provides the wrapper
|
||||
if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU"
|
||||
AND CP2K_USE_LIBXS
|
||||
AND NOT APPLE)
|
||||
add_link_options("-Wl,--wrap=_gfortran_runtime_warning_at")
|
||||
endif()
|
||||
|
|
|
|||
|
|
@ -1,44 +0,0 @@
|
|||
#!-------------------------------------------------------------------------------------------------!
|
||||
#! CP2K: A general program to perform molecular dynamics simulations !
|
||||
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
|
||||
#! !
|
||||
#! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
#!-------------------------------------------------------------------------------------------------!
|
||||
|
||||
if(NOT DEFINED OUTPUT_FILE)
|
||||
message(FATAL_ERROR "OUTPUT_FILE is not defined")
|
||||
endif()
|
||||
|
||||
if(NOT DEFINED SOURCE_DIR)
|
||||
set(SOURCE_DIR "${CMAKE_CURRENT_LIST_DIR}/..")
|
||||
endif()
|
||||
|
||||
string(TIMESTAMP CP2K_BUILD_TIMESTAMP "%Y-%m-%d %H:%M:%S")
|
||||
|
||||
# Get the latest abbreviated commit hash of the working branch. As a fall back,
|
||||
# e.g. in a container without a .git directory, try reading a file named
|
||||
# "REVISION". Running this here (rather than once at configure time) means a new
|
||||
# commit is picked up on the next build, without having to re-run cmake.
|
||||
execute_process(
|
||||
COMMAND bash -c "git log -1 --format=%h || cat REVISION"
|
||||
WORKING_DIRECTORY "${SOURCE_DIR}"
|
||||
ERROR_QUIET
|
||||
OUTPUT_VARIABLE CP2K_GIT_HASH
|
||||
OUTPUT_STRIP_TRAILING_WHITESPACE)
|
||||
if(NOT CP2K_GIT_HASH)
|
||||
set(CP2K_GIT_HASH "unknown")
|
||||
endif()
|
||||
|
||||
set(CP2K_BUILD_INFO_CONTENT
|
||||
"#define __COMPILE_DATE \"${CP2K_BUILD_TIMESTAMP}\"\n#define __COMPILE_REVISION \"${CP2K_GIT_HASH}\"\n"
|
||||
)
|
||||
|
||||
if(EXISTS "${OUTPUT_FILE}")
|
||||
file(READ "${OUTPUT_FILE}" CP2K_OLD_BUILD_INFO_CONTENT)
|
||||
else()
|
||||
set(CP2K_OLD_BUILD_INFO_CONTENT "")
|
||||
endif()
|
||||
|
||||
if(NOT CP2K_BUILD_INFO_CONTENT STREQUAL CP2K_OLD_BUILD_INFO_CONTENT)
|
||||
file(WRITE "${OUTPUT_FILE}" "${CP2K_BUILD_INFO_CONTENT}")
|
||||
endif()
|
||||
|
|
@ -22,7 +22,12 @@ VERSION=$2
|
|||
|
||||
# Using Ninja because of https://gitlab.kitware.com/cmake/cmake/issues/18188
|
||||
|
||||
if [[ "${PROFILE}" =~ ^toolchain ]]; then
|
||||
if [[ "${PROFILE}" =~ ^spack ]]; then
|
||||
eval "$(spack env activate myenv --sh)"
|
||||
# PyTorch's TorchConfig.cmake is buried in the Python site-packages directory
|
||||
Torch_DIR="$(dirname "$(find /opt/spack ! -type l -name TorchConfig.cmake | tail -n 1)")"
|
||||
export Torch_DIR
|
||||
elif [[ "${PROFILE}" =~ ^toolchain ]]; then
|
||||
# shellcheck disable=SC1091
|
||||
source "${TOOLCHAIN_DIR}/install/setup"
|
||||
elif [[ "${PROFILE}" =~ ^ubuntu ]] || [[ "${PROFILE}" =~ ^minimal ]]; then
|
||||
|
|
@ -38,7 +43,31 @@ cd build || return 1
|
|||
|
||||
# TODO: Reconcile PROFILE/VERSION with CP2K_BUILD_OPTIONS in CMakeLists.txt
|
||||
#
|
||||
if [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then
|
||||
if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then
|
||||
cmake \
|
||||
-GNinja \
|
||||
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
|
||||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_DLAF=OFF \
|
||||
-DCP2K_USE_LIBXSMM=OFF \
|
||||
-DCP2K_USE_TBLITE=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
||||
elif [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "ssmp" ]]; then
|
||||
cmake \
|
||||
-GNinja \
|
||||
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
|
||||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_MPI=OFF \
|
||||
-DCP2K_USE_LIBXSMM=OFF \
|
||||
-DCP2K_USE_TBLITE=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
||||
elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then
|
||||
cmake \
|
||||
-GNinja \
|
||||
-DCMAKE_BUILD_TYPE="Debug" \
|
||||
|
|
@ -46,7 +75,6 @@ if [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "pdbg" ]]; then
|
|||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_DLAF=OFF \
|
||||
-DCP2K_USE_PEXSI=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -58,19 +86,20 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "sdbg" ]]; then
|
|||
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
|
||||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_MPI=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
||||
elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "psmp" ]]; then
|
||||
# TODO Re-enable SIRIUS once performance regression of COSMA is fixed:
|
||||
# https://github.com/cp2k/cp2k/issues/4663
|
||||
cmake \
|
||||
-GNinja \
|
||||
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
|
||||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_DLAF=OFF \
|
||||
-DCP2K_USE_PEXSI=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-DCP2K_USE_SIRIUS=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -81,7 +110,6 @@ elif [[ "${PROFILE}" == "toolchain" ]] && [[ "${VERSION}" == "ssmp" ]]; then
|
|||
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
|
||||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_MPI=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -90,14 +118,8 @@ elif [[ "${PROFILE}" == "toolchain_intel" ]] && [[ "${VERSION}" == "psmp" ]]; th
|
|||
cmake \
|
||||
-GNinja \
|
||||
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
|
||||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_LIBTORCH=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-DCP2K_USE_DEEPMD=OFF \
|
||||
-DCP2K_USE_GAUXC=OFF \
|
||||
-DCP2K_USE_MIMIC=OFF \
|
||||
-DCP2K_USE_PEXSI=OFF \
|
||||
-DCP2K_USE_DLAF=OFF \
|
||||
-DCP2K_USE_EVERYTHING=OFF \
|
||||
-DCP2K_USE_MPI=ON \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -106,14 +128,8 @@ elif [[ "${PROFILE}" == "toolchain_intel" ]] && [[ "${VERSION}" == "ssmp" ]]; th
|
|||
cmake \
|
||||
-GNinja \
|
||||
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
|
||||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_EVERYTHING=OFF \
|
||||
-DCP2K_USE_MPI=OFF \
|
||||
-DCP2K_USE_LIBTORCH=OFF \
|
||||
-DCP2K_USE_DEEPMD=OFF \
|
||||
-DCP2K_USE_GAUXC=OFF \
|
||||
-DCP2K_USE_MIMIC=OFF \
|
||||
-DCP2K_USE_PEXSI=OFF \
|
||||
-DCP2K_USE_DLAF=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -128,8 +144,6 @@ elif [[ "${PROFILE}" == "toolchain_arm64" ]] && [[ "${VERSION}" == "psmp" ]]; th
|
|||
-DCP2K_USE_ACE=OFF \
|
||||
-DCP2K_USE_DEEPMD=OFF \
|
||||
-DCP2K_USE_LIBTORCH=OFF \
|
||||
-DCP2K_USE_GAUXC=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -139,6 +153,7 @@ elif [[ "${PROFILE}" == "toolchain_cuda_"* ]] && [[ "${VERSION}" == "psmp" ]]; t
|
|||
cmake \
|
||||
-GNinja \
|
||||
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
|
||||
-DDBCSR_DIR="${DBCSR_CUDA_ROOT}/lib/cmake/dbcsr" \
|
||||
-DSPLA_ROOT="${SPLA_ROOT}-cuda" \
|
||||
-DCP2K_WITH_GPU="${PROFILE:15}" \
|
||||
-DCP2K_USE_ACCEL=CUDA \
|
||||
|
|
@ -151,14 +166,13 @@ elif [[ "${PROFILE}" == "toolchain_cuda_"* ]] && [[ "${VERSION}" == "psmp" ]]; t
|
|||
-DCP2K_USE_PLUMED=OFF \
|
||||
-DCP2K_USE_LIBSMEAGOL=OFF \
|
||||
-DCP2K_USE_LIBTORCH=OFF \
|
||||
-DCP2K_USE_DFTD4=OFF \
|
||||
-DCP2K_USE_TBLITE=OFF \
|
||||
-DCP2K_USE_GREENX=OFF \
|
||||
-DCP2K_USE_SPGLIB=OFF \
|
||||
-DCP2K_USE_VORI=OFF \
|
||||
-DCP2K_USE_TREXIO=OFF \
|
||||
-DCP2K_USE_MIMIC=OFF \
|
||||
-DCP2K_USE_LIBFCI=OFF \
|
||||
-DCP2K_USE_GAUXC=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -167,6 +181,7 @@ elif [[ "${PROFILE}" == "toolchain_hip_"* ]] && [[ "${VERSION}" == "psmp" ]]; th
|
|||
cmake \
|
||||
-GNinja \
|
||||
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
|
||||
-DDBCSR_DIR="${DBCSR_HIP_ROOT}/lib/cmake/dbcsr" \
|
||||
-DCP2K_WITH_GPU="${PROFILE:14}" \
|
||||
-DCP2K_USE_ACCEL=HIP \
|
||||
-DCP2K_USE_MPI=ON \
|
||||
|
|
@ -184,9 +199,6 @@ elif [[ "${PROFILE}" == "toolchain_generic" ]] && [[ "${VERSION}" == "psmp" ]];
|
|||
-DCP2K_USE_DLAF=OFF \
|
||||
-DCP2K_USE_PEXSI=OFF \
|
||||
-DCP2K_USE_DEEPMD=OFF \
|
||||
-DCP2K_USE_LIBTORCH=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-DCP2K_USE_GAUXC=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -200,7 +212,6 @@ elif [[ "${PROFILE}" == "toolchain_conventions" ]] && [[ "${VERSION}" == "psmp"
|
|||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_DLAF=OFF \
|
||||
-DCP2K_USE_PEXSI=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -213,7 +224,6 @@ elif [[ "${PROFILE}" == "toolchain_coverage" ]] && [[ "${VERSION}" == "psmp" ]];
|
|||
-DCP2K_USE_EVERYTHING=ON \
|
||||
-DCP2K_USE_DLAF=OFF \
|
||||
-DCP2K_USE_PEXSI=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -229,7 +239,6 @@ elif [[ "${PROFILE}" == "toolchain_asan" ]] && [[ "${VERSION}" == "psmp" ]]; the
|
|||
-DCP2K_USE_DLAF=OFF \
|
||||
-DCP2K_USE_PEXSI=OFF \
|
||||
-DCP2K_USE_GREENX=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
|
@ -255,17 +264,14 @@ elif [[ "${PROFILE}" == "ubuntu" ]] && [[ "${VERSION}" == "ssmp" ]]; then
|
|||
-DCP2K_USE_SPGLIB=OFF \
|
||||
-DCP2K_USE_VORI=OFF \
|
||||
-DCP2K_USE_TREXIO=OFF \
|
||||
-DCP2K_USE_LIBFCI=OFF \
|
||||
-DCP2K_USE_GAUXC=OFF \
|
||||
-DCP2K_USE_OPENPMD=OFF \
|
||||
-DCP2K_USE_LIBXSMM=OFF \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
CMAKE_EXIT_CODE=$?
|
||||
|
||||
elif [[ "${PROFILE}" == "minimal" ]] && [[ "${VERSION}" == "sdbg" ]]; then
|
||||
elif [[ "${PROFILE}" == "minimal" ]] && [[ "${VERSION}" == "ssmp" ]]; then
|
||||
cmake \
|
||||
-GNinja \
|
||||
-DCMAKE_BUILD_TYPE="Debug" \
|
||||
-DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \
|
||||
-Werror=dev \
|
||||
.. |& tee ./cmake.log
|
||||
|
|
@ -5,10 +5,7 @@
|
|||
#! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
#!-------------------------------------------------------------------------------------------------!
|
||||
|
||||
if(CMAKE_VERSION VERSION_LESS "3.24")
|
||||
message(FATAL_ERROR "CP2K requires CMake 3.24 or newer.")
|
||||
endif()
|
||||
|
||||
cmake_minimum_required(VERSION 3.22)
|
||||
include(CMakeFindDependencyMacro)
|
||||
|
||||
if(NOT TARGET cp2k::cp2k)
|
||||
|
|
@ -17,11 +14,10 @@ if(NOT TARGET cp2k::cp2k)
|
|||
|
||||
# Store CXX compiler id used in MKL package
|
||||
set(CP2K_CXX_COMPILER_ID @CMAKE_CXX_COMPILER_ID@)
|
||||
if(NOT CMAKE_CXX_COMPILER_ID)
|
||||
if(NOT ${CMAKE_CXX_COMPILER_ID})
|
||||
set(CMAKE_CXX_COMPILER_ID ${CP2K_CXX_COMPILER_ID})
|
||||
endif()
|
||||
|
||||
# Define LAPACK and BLAS TARGETS
|
||||
set(CP2K_BLAS_VENDOR @CP2K_BLAS_VENDOR@)
|
||||
set(CP2K_SCALAPACK_VENDOR @CP2K_SCALAPACK_VENDOR@)
|
||||
set(CP2K_BLAS_LINK_LIBRARIES @CP2K_BLAS_LINK_LIBRARIES@)
|
||||
|
|
@ -30,9 +26,9 @@ if(NOT TARGET cp2k::cp2k)
|
|||
set(CP2K_CONFIG_PACKAGE ON)
|
||||
find_dependency(Lapack REQUIRED)
|
||||
|
||||
set(CP2K_USE_MPI @CP2K_USE_MPI@)
|
||||
if(CP2K_USE_MPI)
|
||||
find_dependency(MPI REQUIRED)
|
||||
# Define LAPACK and BLAS TARGETS
|
||||
|
||||
if(@CP2K_USE_MPI@)
|
||||
find_dependency(SCALAPACK REQUIRED)
|
||||
endif()
|
||||
unset(CP2K_CONFIG_PACKAGE)
|
||||
|
|
@ -41,172 +37,97 @@ if(NOT TARGET cp2k::cp2k)
|
|||
|
||||
find_dependency(DBCSR 2.8 REQUIRED)
|
||||
|
||||
set(CP2K_USE_LIBXS @CP2K_USE_LIBXS@)
|
||||
set(CP2K_USE_LIBXSMM @CP2K_USE_LIBXSMM@)
|
||||
if(CP2K_USE_LIBXS)
|
||||
find_dependency(libxs REQUIRED)
|
||||
if(CP2K_USE_LIBXSMM)
|
||||
find_dependency(libxsmm REQUIRED)
|
||||
endif()
|
||||
if(@CP2K_USE_LIBXSMM@)
|
||||
find_dependency(LibXSMM REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_OPENCL @CP2K_USE_OPENCL@)
|
||||
if(CP2K_USE_OPENCL)
|
||||
find_dependency(OpenCL REQUIRED)
|
||||
find_dependency(libxstream REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_HIP @CP2K_USE_HIP@)
|
||||
if(CP2K_USE_HIP)
|
||||
if(@CP2K_USE_HIP@)
|
||||
# Find HIP
|
||||
find_dependency(hipfft REQUIRED IMPORTED CONFIG)
|
||||
find_dependency(hipblas REQUIRED IMPORTED CONFIG)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_CUDA @CP2K_USE_CUDA@)
|
||||
if(CP2K_USE_CUDA)
|
||||
if(@CP2K_USE_CUDA@)
|
||||
find_dependency(CUDAToolkit REQUIRED)
|
||||
endif()
|
||||
set(CP2K_USE_ELPA @CP2K_USE_ELPA@)
|
||||
if(CP2K_USE_ELPA)
|
||||
if(@CP2K_USE_ELPA@)
|
||||
find_dependency(Elpa REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_DLAF @CP2K_USE_DLAF@)
|
||||
if(CP2K_USE_DLAF)
|
||||
find_dependency(DLAFFortran 0.4.0 REQUIRED)
|
||||
if(@CP2K_USE_DLAF@)
|
||||
find_dependency(DLAF REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_LIBXC @CP2K_USE_LIBXC@)
|
||||
if(CP2K_USE_LIBXC)
|
||||
find_dependency(Libxc 7 REQUIRED CONFIG)
|
||||
if(@CP2K_USE_LIBXC@)
|
||||
find_dependency(LibXC 7 REQUIRED CONFIG)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_GAUXC @CP2K_USE_GAUXC@)
|
||||
if(CP2K_USE_GAUXC)
|
||||
find_dependency(gauxc REQUIRED CONFIG)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_COSMA @CP2K_USE_COSMA@)
|
||||
if(CP2K_USE_COSMA)
|
||||
if(@CP2K_USE_COSMA@)
|
||||
find_dependency(cosma REQUIRED)
|
||||
if(NOT TARGET cp2k::cosma)
|
||||
add_library(cp2k::cosma INTERFACE IMPORTED)
|
||||
target_link_libraries(cp2k::cosma INTERFACE cosma::cosma_prefixed_pxgemm
|
||||
cosma::cosma)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_FFTW3 @CP2K_USE_FFTW3@)
|
||||
if(CP2K_USE_FFTW3)
|
||||
if(@CP2K_USE_MPI@)
|
||||
find_dependency(MPI REQUIRED)
|
||||
endif()
|
||||
|
||||
if(@CP2K_USE_FFTW3@)
|
||||
find_dependency(Fftw REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_LIBINT2 @CP2K_USE_LIBINT2@)
|
||||
if(CP2K_USE_LIBINT2)
|
||||
if(@CP2K_USE_LIBINT2@)
|
||||
find_dependency(Libint2 REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_LIBFCI @CP2K_USE_LIBFCI@)
|
||||
if(CP2K_USE_LIBFCI)
|
||||
find_dependency(libfci REQUIRED)
|
||||
if(@CP2K_USE_SPGLIB@)
|
||||
find_dependency(LibSPG REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_SPGLIB @CP2K_USE_SPGLIB@)
|
||||
if(CP2K_USE_SPGLIB)
|
||||
find_dependency(Spglib REQUIRED CONFIG)
|
||||
if(@CP2K_USE_SPLA@)
|
||||
find_dependency(SPLA REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_SPLA @CP2K_USE_SPLA@)
|
||||
if(CP2K_USE_SPLA)
|
||||
find_dependency(SPLA REQUIRED CONFIG)
|
||||
if(@CP2K_USE_SIRIUS@)
|
||||
find_dependency(sirius REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_SIRIUS @CP2K_USE_SIRIUS@)
|
||||
if(CP2K_USE_SIRIUS)
|
||||
find_dependency(sirius 7.7.0 REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_PLUMED @CP2K_USE_PLUMED@)
|
||||
if(CP2K_USE_PLUMED)
|
||||
if(@CP2K_USE_PLUMED@)
|
||||
find_dependency(Plumed REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_LIBTORCH @CP2K_USE_LIBTORCH@)
|
||||
if(CP2K_USE_LIBTORCH)
|
||||
if(@CP2K_USE_LIBTORCH@)
|
||||
find_dependency(Torch REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_HDF5 @CP2K_USE_HDF5@)
|
||||
if(CP2K_USE_HDF5)
|
||||
if(@CP2K_USE_HDF5@)
|
||||
find_dependency(HDF5 REQUIRED COMPONENTS C Fortran)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_DFTD4 @CP2K_USE_DFTD4@)
|
||||
if(CP2K_USE_DFTD4)
|
||||
if(@CP2K_USE_DFTD4@)
|
||||
find_dependency(dftd4 REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_DEEPMD @CP2K_USE_DEEPMD@)
|
||||
if(CP2K_USE_DEEPMD)
|
||||
find_dependency(DeePMD REQUIRED CONFIG)
|
||||
if(@CP2K_USE_DEEPMD@)
|
||||
find_dependency(DeepMD REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_PEXSI @CP2K_USE_PEXSI@)
|
||||
if(CP2K_USE_PEXSI)
|
||||
find_dependency(PEXSI REQUIRED CONFIG)
|
||||
if(@CP2K_USE_PEXSI@)
|
||||
find_dependency(PEXSI REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_ACE @CP2K_USE_ACE@)
|
||||
if(CP2K_USE_ACE)
|
||||
find_dependency(pace REQUIRED)
|
||||
if(@CP2K_USE_ACE@)
|
||||
find_dependency(ACE REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_LIBSMEAGOL @CP2K_USE_LIBSMEAGOL@)
|
||||
if(CP2K_USE_LIBSMEAGOL)
|
||||
if(@CP2K_USE_LIBSMEAGOL@)
|
||||
find_dependency(libsmeagol REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_MIMIC @CP2K_USE_MIMIC@)
|
||||
if(CP2K_USE_MIMIC)
|
||||
find_dependency(MiMiC REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_OPENPMD @CP2K_USE_OPENPMD@)
|
||||
if(CP2K_USE_OPENPMD)
|
||||
find_dependency(openPMD 0.16.1 REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_VORI @CP2K_USE_VORI@)
|
||||
if(CP2K_USE_VORI)
|
||||
if(@CP2K_USE_VORI@)
|
||||
find_dependency(LibVORI REQUIRED)
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_GREENX @CP2K_USE_GREENX@)
|
||||
if(CP2K_USE_GREENX)
|
||||
find_dependency(greenX REQUIRED CONFIG)
|
||||
if(NOT TARGET cp2k::greenx)
|
||||
add_library(cp2k::greenx INTERFACE IMPORTED)
|
||||
target_link_libraries(cp2k::greenx INTERFACE greenX::GXCommon
|
||||
greenX::LibGXAC
|
||||
greenX::LibGXMiniMax)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_TBLITE @CP2K_USE_TBLITE@)
|
||||
if(CP2K_USE_TBLITE)
|
||||
find_dependency(tblite REQUIRED)
|
||||
if(NOT TARGET cp2k::tblite)
|
||||
add_library(cp2k::tblite INTERFACE IMPORTED)
|
||||
target_link_libraries(
|
||||
cp2k::tblite INTERFACE tblite::tblite mctc-lib::mctc-lib dftd4::dftd4
|
||||
toml-f::toml-f s-dftd3::s-dftd3)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
set(CP2K_USE_TREXIO @CP2K_USE_TREXIO@)
|
||||
if(CP2K_USE_TREXIO)
|
||||
find_dependency(TrexIO REQUIRED)
|
||||
if(@CP2K_USE_GREENX@)
|
||||
find_dependency(greenX REQUIRED)
|
||||
endif()
|
||||
|
||||
include("${CMAKE_CURRENT_LIST_DIR}/cp2kTargets.cmake")
|
||||
|
|
|
|||
|
|
@ -20,10 +20,25 @@ else()
|
|||
message(STATUS "FYPP preprocessor found.")
|
||||
endif()
|
||||
|
||||
# https://gitlab.kitware.com/cmake/cmake/issues/18188
|
||||
if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") AND (CMAKE_VERSION
|
||||
VERSION_GREATER_EQUAL 3.16))
|
||||
if((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
|
||||
AND (CMAKE_GENERATOR STREQUAL "Ninja")
|
||||
AND (CMAKE_VERSION VERSION_GREATER_EQUAL 3.16))
|
||||
set(fypp_flags --line-numbering --line-marker-format=gfortran5)
|
||||
elseif(CMAKE_BUILD_TYPE MATCHES COVERAGE)
|
||||
message(
|
||||
WARNING
|
||||
"Coverage build requested but your environment does not support Line Control directives in Fypp"
|
||||
)
|
||||
message(
|
||||
WARNING
|
||||
"You need CMake 3.16+, Ninja (CMake-patched) and gfortran 5+ for this to work!"
|
||||
)
|
||||
# otherwise the referenced lines in the Coverage report point to either the
|
||||
# original (unexpanded files) or to the Fypped sources which may then not be
|
||||
# picked up by the postprocessing tools. CMake 3.16+ and Ninja are needed
|
||||
# since older CMake (or CMake with make) are unable to parse Line Control
|
||||
# directives within line-continued USE stmts, see
|
||||
# https://gitlab.kitware.com/cmake/cmake/issues/18188
|
||||
endif()
|
||||
|
||||
function(ADD_FYPP_SOURCES OUTVAR)
|
||||
|
|
|
|||
37
cmake/modules/FindACE.cmake
Normal file
37
cmake/modules/FindACE.cmake
Normal file
|
|
@ -0,0 +1,37 @@
|
|||
#!-------------------------------------------------------------------------------------------------!
|
||||
#! CP2K: A general program to perform molecular dynamics simulations !
|
||||
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
|
||||
#! !
|
||||
#! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
#!-------------------------------------------------------------------------------------------------!
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
include(cp2k_utils)
|
||||
|
||||
cp2k_set_default_paths(ACE "ace")
|
||||
|
||||
cp2k_include_dirs(
|
||||
ACE "ace/ace_couplings.h;ace-evaluator/ace_types.h;yaml-cpp/yaml.h")
|
||||
cp2k_find_libraries(ACE "pace")
|
||||
cp2k_find_libraries(ACE_YAML "yaml-cpp-pace")
|
||||
cp2k_find_libraries(ACE_CNPY "cnpy")
|
||||
|
||||
find_package_handle_standard_args(
|
||||
ACE DEFAULT_MSG CP2K_ACE_LINK_LIBRARIES CP2K_ACE_CNPY_LINK_LIBRARIES
|
||||
CP2K_ACE_INCLUDE_DIRS CP2K_ACE_YAML_LINK_LIBRARIES)
|
||||
|
||||
if(CP2K_ACE_FOUND)
|
||||
if(NOT TARGET cp2k::ACE)
|
||||
add_library(cp2k::ACE INTERFACE IMPORTED)
|
||||
endif()
|
||||
set_target_properties(
|
||||
cp2k::ACE
|
||||
PROPERTIES
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${CP2K_ACE_INCLUDE_DIRS}"
|
||||
INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_ACE_LINK_LIBRARIES};${CP2K_ACE_YAML_LINK_LIBRARIES};${CP2K_ACE_CNPY_LINK_LIBRARIES}"
|
||||
)
|
||||
endif()
|
||||
|
||||
mark_as_advanced(CP2K_ACE_FOUND CP2K_ACE_INCLUDE_DIRS CP2K_ACE_LINK_LIBRARIES
|
||||
CP2K_ACE_YAML_LINK_LIBRARIES CP2K_ACE_CNPY_LINK_LIBRARIES)
|
||||
|
|
@ -53,7 +53,7 @@ find_package_handle_standard_args(
|
|||
CP2K_ARMPL_ILP64_MP_LINK_LIBRARIES)
|
||||
|
||||
# add target to link against
|
||||
if(NOT TARGET cp2k::BLAS::Armpl::armpl)
|
||||
if(NOT TARGET Armpl::armpl)
|
||||
add_library(cp2k::BLAS::Armpl::armpl INTERFACE IMPORTED)
|
||||
# now define an alias to the target library
|
||||
add_library(cp2k::BLAS::Armpl::blas ALIAS cp2k::BLAS::Armpl::armpl)
|
||||
|
|
|
|||
|
|
@ -15,13 +15,13 @@ include(cp2k_utils)
|
|||
cp2k_set_default_paths(ATLAS "Atlas")
|
||||
|
||||
cp2k_find_libraries(ATLAS "atlas")
|
||||
cp2k_include_dirs(ATLAS "cblas.h atlas/cblas.h")
|
||||
cp2k_include_dirs(FFTW3 "cblas.h atlas/cblas.h")
|
||||
# check if found
|
||||
find_package_handle_standard_args(Atlas REQUIRED_VARS CP2K_ATLAS_INCLUDE_DIRS
|
||||
CP2K_ATLAS_LINK_LIBRARIES)
|
||||
|
||||
# add target to link against
|
||||
if(CP2K_ATLAS_FOUND)
|
||||
if(CP2K_ATLAS_FOUND AND NOT TARGET CP2K_ATLAS::atlas)
|
||||
if(NOT TARGET cp2k::BLAS::ATLAS::atlas)
|
||||
add_library(cp2k::BLAS::ATLAS::atlas INTERFACE IMPORTED)
|
||||
endif()
|
||||
|
|
|
|||
|
|
@ -37,16 +37,8 @@ if(NOT CP2K_CONFIG_PACKAGE)
|
|||
# cmake-format: sortable
|
||||
"sequential" "thread" "gnu-thread" "intel-thread" "tbb-thread" "openmp")
|
||||
|
||||
if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU" OR CMAKE_C_COMPILER_ID STREQUAL
|
||||
"GNU")
|
||||
set(_cp2k_blas_threading_default "gnu-thread")
|
||||
elseif(CMAKE_Fortran_COMPILER_ID MATCHES "Intel|IntelLLVM")
|
||||
set(_cp2k_blas_threading_default "intel-thread")
|
||||
else()
|
||||
set(_cp2k_blas_threading_default "openmp")
|
||||
endif()
|
||||
set(CP2K_BLAS_THREADING
|
||||
"${_cp2k_blas_threading_default}"
|
||||
"sequential"
|
||||
CACHE STRING "threaded blas library")
|
||||
set_property(CACHE CP2K_BLAS_THREADING PROPERTY STRINGS
|
||||
${CP2K_BLAS_THREAD_LIST})
|
||||
|
|
@ -132,8 +124,7 @@ list(FILTER CP2K_BLAS_LINK_LIBRARIES EXCLUDE REGEX "^$")
|
|||
# might require this information though
|
||||
|
||||
find_package_handle_standard_args(
|
||||
${CMAKE_FIND_PACKAGE_NAME} REQUIRED_VARS CP2K_BLAS_LINK_LIBRARIES
|
||||
CP2K_BLAS_VENDOR CP2K_BLAS_FOUND)
|
||||
Blas REQUIRED_VARS CP2K_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR CP2K_BLAS_FOUND)
|
||||
|
||||
if(NOT TARGET cp2k::BLAS::blas)
|
||||
add_library(cp2k::BLAS::blas INTERFACE IMPORTED)
|
||||
|
|
@ -142,17 +133,6 @@ endif()
|
|||
set_target_properties(cp2k::BLAS::blas PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_BLAS_LINK_LIBRARIES}")
|
||||
|
||||
# Compatibility: many external packages expect BLAS::BLAS
|
||||
if(NOT TARGET BLAS::BLAS)
|
||||
add_library(BLAS::BLAS INTERFACE IMPORTED)
|
||||
set_property(TARGET BLAS::BLAS PROPERTY INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_BLAS_LINK_LIBRARIES}")
|
||||
if(CP2K_BLAS_INCLUDE_DIRS)
|
||||
set_property(TARGET BLAS::BLAS PROPERTY INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_BLAS_INCLUDE_DIRS}")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
if(CP2K_BLAS_INCLUDE_DIRS)
|
||||
set_target_properties(
|
||||
cp2k::BLAS::blas PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
|
|
|
|||
|
|
@ -16,7 +16,7 @@ include(cp2k_utils)
|
|||
cp2k_set_default_paths(BLIS "BLIS")
|
||||
|
||||
if(DEFINED AOCL_ROOT)
|
||||
list(APPEND CP2K_BLIS_ROOT "${AOCL_ROOT}" "$ENV{AOCL_ROOT}")
|
||||
list(CP2K_BLIS_ROOT "${AOCL_ROOT}" "$ENV{AOCL_ROOT}")
|
||||
endif()
|
||||
|
||||
# one day blis will have a pkg-config file
|
||||
|
|
@ -46,7 +46,7 @@ endif()
|
|||
if(CP2K_BLIS_FOUND)
|
||||
if(NOT TARGET cp2k::BLAS::Blis::blis)
|
||||
add_library(cp2k::BLAS::Blis::blis INTERFACE IMPORTED)
|
||||
add_library(cp2k::BLAS::Blis::blas ALIAS cp2k::BLAS::Blis::blis)
|
||||
add_library(cp2k::BLAS::Blis::blas alias cp2k::BLAS::Blis::blis)
|
||||
endif()
|
||||
|
||||
set_property(TARGET cp2k::BLAS::Blis::blis
|
||||
|
|
|
|||
|
|
@ -20,16 +20,14 @@ cp2k_include_dirs(CAL "cal.h")
|
|||
find_package_handle_standard_args(Cal DEFAULT_MSG CP2K_CAL_LINK_LIBRARIES
|
||||
CP2K_CAL_INCLUDE_DIRS)
|
||||
|
||||
if(NOT CP2K_CAL_FOUND)
|
||||
message(FATAL_ERROR "Cal required by CuSolverMP")
|
||||
endif()
|
||||
|
||||
if(NOT TARGET cp2k::CAL::cal)
|
||||
if(CP2K_CAL_FOUND AND NOT TARGET cp2k::CAL::cal)
|
||||
add_library(cp2k::CAL::cal INTERFACE IMPORTED)
|
||||
set_target_properties(cp2k::CAL::cal PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_CAL_LINK_LIBRARIES}")
|
||||
set_target_properties(cp2k::CAL::cal PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_CAL_INCLUDE_DIRS}")
|
||||
else()
|
||||
message(FATAL_ERROR "Cal required by CuSolverMP")
|
||||
endif()
|
||||
|
||||
mark_as_advanced(CP2K_CAL_LINK_LIBRARIES)
|
||||
|
|
|
|||
|
|
@ -13,67 +13,29 @@ include(FindPackageHandleStandardArgs)
|
|||
include(cp2k_utils)
|
||||
|
||||
find_package(ucc REQUIRED)
|
||||
find_package(Cal REQUIRED)
|
||||
|
||||
# First, find CuSolverMP library and headers
|
||||
cp2k_set_default_paths(CUSOLVER_MP "CUSOLVER_MP")
|
||||
|
||||
cp2k_find_libraries(CUSOLVER_MP "cusolverMp")
|
||||
cp2k_include_dirs(CUSOLVER_MP "cusolverMp.h")
|
||||
|
||||
# CuSolverMP 0.7+ uses NCCL for communication, older versions use Cal. We need
|
||||
# to detect the version to require the correct communication library.
|
||||
if(CP2K_CUSOLVER_MP_INCLUDE_DIRS)
|
||||
file(STRINGS "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}/cusolverMp.h" _ver_major_line
|
||||
REGEX "^#define CUSOLVERMP_VER_MAJOR")
|
||||
file(STRINGS "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}/cusolverMp.h" _ver_minor_line
|
||||
REGEX "^#define CUSOLVERMP_VER_MINOR")
|
||||
|
||||
string(REGEX MATCH "[0-9]+" _ver_major "${_ver_major_line}")
|
||||
string(REGEX MATCH "[0-9]+" _ver_minor "${_ver_minor_line}")
|
||||
|
||||
if(_ver_major STREQUAL "" OR _ver_minor STREQUAL "")
|
||||
message(FATAL_ERROR "Could not determine CuSolverMP version from header")
|
||||
endif()
|
||||
|
||||
message(STATUS "Found CuSolverMP version: ${_ver_major}.${_ver_minor}")
|
||||
|
||||
# CuSolverMP 0.7+ uses NCCL, older versions use Cal
|
||||
if(_ver_major GREATER 0 OR _ver_minor GREATER_EQUAL 7)
|
||||
find_package(Nccl REQUIRED)
|
||||
set(CP2K_CUSOLVERMP_USE_NCCL
|
||||
ON
|
||||
CACHE BOOL "CuSolverMP uses NCCL for communication")
|
||||
else()
|
||||
find_package(Cal REQUIRED)
|
||||
set(CP2K_CUSOLVERMP_USE_NCCL
|
||||
OFF
|
||||
CACHE BOOL "CuSolverMP uses Cal for communication")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
find_package_handle_standard_args(
|
||||
CuSolverMP DEFAULT_MSG CP2K_CUSOLVER_MP_LINK_LIBRARIES
|
||||
CP2K_CUSOLVER_MP_INCLUDE_DIRS)
|
||||
|
||||
if(NOT CP2K_CUSOLVER_MP_FOUND)
|
||||
message(FATAL_ERROR "CuSolverMP requested, but not found")
|
||||
endif()
|
||||
|
||||
if(NOT TARGET cp2k::CUSOLVER_MP::cusolver_mp)
|
||||
if(CP2K_CUSOLVER_MP_FOUND AND NOT TARGET cp2k::CUSOLVER_MP::cusolver_mp)
|
||||
add_library(cp2k::CUSOLVER_MP::cusolver_mp INTERFACE IMPORTED)
|
||||
|
||||
if(CP2K_CUSOLVERMP_USE_NCCL)
|
||||
set(_comm_lib "cp2k::NCCL::nccl")
|
||||
else()
|
||||
set(_comm_lib "cp2k::CAL::cal")
|
||||
endif()
|
||||
|
||||
set_target_properties(
|
||||
cp2k::CUSOLVER_MP::cusolver_mp
|
||||
PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_CUSOLVER_MP_LINK_LIBRARIES};${_comm_lib};cp2k::UCC::ucc")
|
||||
PROPERTIES
|
||||
INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_CUSOLVER_MP_LINK_LIBRARIES};cp2k::CAL::cal;cp2k::UCC::ucc")
|
||||
set_target_properties(
|
||||
cp2k::CUSOLVER_MP::cusolver_mp
|
||||
PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CP2K_CUSOLVER_MP_INCLUDE_DIRS}")
|
||||
else()
|
||||
message(FATAL_ERROR "CuSolverMP requested, but not found")
|
||||
endif()
|
||||
|
||||
mark_as_advanced(CP2K_CUSOLVER_MP_LINK_LIBRARIES)
|
||||
|
|
|
|||
|
|
@ -91,7 +91,7 @@ foreach(lib_name "fftw3" "fftw3l" "fftw3q" "fftw3f")
|
|||
endif()
|
||||
endforeach()
|
||||
|
||||
set(CP2K_FFTW3_FOUND ${Fftw_FOUND})
|
||||
set(CP2K_FFTW3_FOUND ON)
|
||||
mark_as_advanced(
|
||||
CP2K_FFTW3_FOUND
|
||||
CP2K_FFTW3_ROOT
|
||||
|
|
|
|||
|
|
@ -35,6 +35,10 @@ find_package_handle_standard_args(
|
|||
FlexiBLAS DEFAULT_MSG CP2K_FLEXIBLAS_INCLUDE_DIRS
|
||||
CP2K_FLEXIBLAS_LINK_LIBRARIES)
|
||||
|
||||
if(NOT CP2K_FLEXIBLAS_FOUND)
|
||||
set(CP2K_BLAS_VENDOR "FlexiBLAS")
|
||||
endif()
|
||||
|
||||
if(CP2K_FLEXIBLAS_FOUND)
|
||||
if(NOT TARGET cp2k::BLAS::FlexiBLAS::flexiblas)
|
||||
add_library(cp2k::BLAS::FlexiBLAS::flexiblas INTERFACE IMPORTED)
|
||||
|
|
|
|||
|
|
@ -42,25 +42,20 @@ if(NOT CP2K_CONFIG_PACKAGE)
|
|||
CP2K_LAPACK_LINK_LIBRARIES
|
||||
NAMES "lapack" "lapack64"
|
||||
PATH_SUFFIXES "openblas" "openblas64" "openblas-pthread"
|
||||
"openblas-openmp" "lib" "lib64")
|
||||
"openblas-openmp" "lib" "lib64"
|
||||
NO_DEFAULT_PATH)
|
||||
endif()
|
||||
endif()
|
||||
endif()
|
||||
endif()
|
||||
|
||||
# check if found
|
||||
find_package_handle_standard_args(${CMAKE_FIND_PACKAGE_NAME}
|
||||
find_package_handle_standard_args(Lapack
|
||||
REQUIRED_VARS CP2K_LAPACK_LINK_LIBRARIES)
|
||||
|
||||
if(NOT TARGET cp2k::LAPACK::lapack)
|
||||
add_library(cp2k::LAPACK::lapack INTERFACE IMPORTED)
|
||||
add_library(cp2k::LAPACK::LAPACK ALIAS cp2k::LAPACK::lapack)
|
||||
endif()
|
||||
# Compatibility: some external packages (e.g. tblite/multicharge) expect
|
||||
# LAPACK::LAPACK
|
||||
if(NOT TARGET LAPACK::LAPACK)
|
||||
add_library(LAPACK::LAPACK ALIAS cp2k::LAPACK::lapack)
|
||||
endif()
|
||||
|
||||
set_property(TARGET cp2k::LAPACK::lapack PROPERTY INTERFACE_LINK_LIBRARIES
|
||||
${CP2K_LAPACK_LINK_LIBRARIES})
|
||||
|
|
|
|||
|
|
@ -1,37 +0,0 @@
|
|||
#!-------------------------------------------------------------------------------------------------!
|
||||
#! CP2K: A general program to perform molecular dynamics simulations !
|
||||
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
|
||||
#! !
|
||||
#! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
#!-------------------------------------------------------------------------------------------------!
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
include(cp2k_utils)
|
||||
|
||||
cp2k_set_default_paths(LIBFCI "LibFCI")
|
||||
cp2k_find_libraries(LIBFCI "fci")
|
||||
|
||||
if(CP2K_LIBFCI_INCLUDE_DIRS)
|
||||
find_package_handle_standard_args(
|
||||
LibFCI DEFAULT_MSG CP2K_LIBFCI_LINK_LIBRARIES CP2K_LIBFCI_INCLUDE_DIRS)
|
||||
else()
|
||||
find_package_handle_standard_args(LibFCI DEFAULT_MSG
|
||||
CP2K_LIBFCI_LINK_LIBRARIES)
|
||||
endif()
|
||||
|
||||
if(LibFCI_FOUND)
|
||||
if(NOT TARGET libfci::fci)
|
||||
add_library(libfci::fci INTERFACE IMPORTED)
|
||||
set_target_properties(
|
||||
libfci::fci PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_LIBFCI_LINK_LIBRARIES}")
|
||||
if(CP2K_LIBFCI_INCLUDE_DIRS)
|
||||
set_target_properties(
|
||||
libfci::fci PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_LIBFCI_INCLUDE_DIRS}")
|
||||
endif()
|
||||
endif()
|
||||
endif()
|
||||
|
||||
mark_as_advanced(CP2K_LIBFCI_ROOT CP2K_LIBFCI_INCLUDE_DIRS
|
||||
CP2K_LIBFCI_LINK_LIBRARIES CP2K_LIBFCI_LIBRARIES)
|
||||
|
|
@ -1,39 +0,0 @@
|
|||
#!-------------------------------------------------------------------------------------------------!
|
||||
#! CP2K: A general program to perform molecular dynamics simulations !
|
||||
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
|
||||
#! !
|
||||
#! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
#!-------------------------------------------------------------------------------------------------!
|
||||
|
||||
# Copyright (c) 2025- ETH Zurich
|
||||
#
|
||||
# author: Marcello Puligheddu, Sergey Chulkov
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
include(cp2k_utils)
|
||||
|
||||
cp2k_find_libraries(LIBGINT "cp2kGint")
|
||||
cp2k_include_dirs(LIBGINT "libgint.mod")
|
||||
|
||||
if(CP2K_LIBGINT_INCLUDE_DIRS)
|
||||
find_package_handle_standard_args(
|
||||
LibGint DEFAULT_MSG CP2K_LIBGINT_LINK_LIBRARIES CP2K_LIBGINT_INCLUDE_DIRS)
|
||||
else()
|
||||
find_package_handle_standard_args(LibGint DEFAULT_MSG
|
||||
CP2K_LIBGINT_LINK_LIBRARIES)
|
||||
endif()
|
||||
|
||||
if(NOT TARGET cp2k::LibGint::libGint)
|
||||
add_library(cp2k::LibGint::libGint INTERFACE IMPORTED)
|
||||
set_target_properties(
|
||||
cp2k::LibGint::libGint PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_LIBGINT_LINK_LIBRARIES}")
|
||||
if(CP2K_LIBGINT_INCLUDE_DIRS)
|
||||
set_target_properties(
|
||||
cp2k::LibGint::libGint PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_LIBGINT_INCLUDE_DIRS}")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
mark_as_advanced(CP2K_LIBGINT_ROOT CP2K_LIBGINT_INCLUDE_DIRS
|
||||
CP2K_LIBGINT_LINK_LIBRARIES CP2K_LIBGINT_LIBRARIES)
|
||||
|
|
@ -23,17 +23,15 @@ else()
|
|||
CP2K_LIBVORI_LINK_LIBRARIES)
|
||||
endif()
|
||||
|
||||
if(CP2K_LIBVORI_FOUND)
|
||||
if(NOT TARGET cp2k::VORI::vori)
|
||||
add_library(cp2k::VORI::vori INTERFACE IMPORTED)
|
||||
if(NOT TARGET cp2k::VORI::vori)
|
||||
add_library(cp2k::VORI::vori INTERFACE IMPORTED)
|
||||
set_target_properties(
|
||||
cp2k::VORI::vori PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_LIBVORI_LINK_LIBRARIES}")
|
||||
if(CP2K_LIBVORI_INCLUDE_DIRS)
|
||||
set_target_properties(
|
||||
cp2k::VORI::vori PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_LIBVORI_LINK_LIBRARIES}")
|
||||
if(CP2K_LIBVORI_INCLUDE_DIRS)
|
||||
set_target_properties(
|
||||
cp2k::VORI::vori PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_LIBVORI_INCLUDE_DIRS}")
|
||||
endif()
|
||||
cp2k::VORI::vori PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_LIBVORI_INCLUDE_DIRS}")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
|
|
|
|||
107
cmake/modules/FindLibXSMM.cmake
Normal file
107
cmake/modules/FindLibXSMM.cmake
Normal file
|
|
@ -0,0 +1,107 @@
|
|||
#!-------------------------------------------------------------------------------------------------!
|
||||
#! CP2K: A general program to perform molecular dynamics simulations !
|
||||
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
|
||||
#! !
|
||||
#! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
#!-------------------------------------------------------------------------------------------------!
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
include(cp2k_utils)
|
||||
find_package(PkgConfig REQUIRED)
|
||||
|
||||
cp2k_set_default_paths(LIBXSMM "LibXSMM")
|
||||
set(CP2K_LIBXSMMEXT_ROOT "${CP2K_LIBXSMM_PREFIX}")
|
||||
set(CP2K_LIBXSMMF_ROOT "${CP2K_LIBXSMM_PREFIX}")
|
||||
set(CP2K_LIBXSMMNOBLAS_ROOT "${CP2K_LIBXSMM_PREFIX}")
|
||||
|
||||
if(PKG_CONFIG_FOUND)
|
||||
if(BUILD_SHARED_LIBS)
|
||||
foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas)
|
||||
string(TOUPPER "${__lib}" __lib_search_up)
|
||||
pkg_check_modules(CP2K_${__lib_search_up} IMPORTED_TARGET GLOBAL
|
||||
${__lib}-shared)
|
||||
# need to do it twice because of dbcsr build option
|
||||
pkg_check_modules(${__lib_search_up} QUIET IMPORTED_TARGET GLOBAL
|
||||
${__lib}-shared)
|
||||
endforeach()
|
||||
else()
|
||||
foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas)
|
||||
string(TOUPPER "${__lib}" __lib_search_up)
|
||||
pkg_check_modules(CP2K_${__lib_search_up} IMPORTED_TARGET GLOBAL
|
||||
${__lib}-static)
|
||||
# need to do it twice because of dbcsr build option
|
||||
pkg_check_modules(${__lib_search_up} QUIET IMPORTED_TARGET GLOBAL
|
||||
${__lib}-static)
|
||||
endforeach()
|
||||
endif()
|
||||
if(NOT CP2K_LIBXSMM_FOUND)
|
||||
foreach(__lib libxsmm libxsmmf libxsmmext libxsmmnoblas)
|
||||
string(TOUPPER "${__lib}" __lib_search_up)
|
||||
pkg_check_modules(CP2K_${__lib_search_up} IMPORTED_TARGET GLOBAL ${__lib})
|
||||
# need to do it twice because of dbcsr build option
|
||||
pkg_check_modules(${__lib_search_up} QUIET IMPORTED_TARGET GLOBAL
|
||||
${__lib})
|
||||
endforeach()
|
||||
endif()
|
||||
endif()
|
||||
|
||||
if(NOT CP2K_LIBXSMM_FOUND)
|
||||
# Reset after pkg_check_modules side effects
|
||||
foreach(__lib xsmm xsmmf xsmmext xsmmnoblas)
|
||||
string(TOUPPER "LIB${__lib}" __lib_search_up)
|
||||
if(NOT CP2K_${__lib_search_up}_FOUND)
|
||||
cp2k_find_libraries(${__lib_search_up} ${__lib})
|
||||
endif()
|
||||
endforeach()
|
||||
endif()
|
||||
|
||||
if(NOT CP2K_LIBXSMM_INCLUDE_DIRS)
|
||||
cp2k_include_dirs(LIBXSMM "libxsmm.h;include/libxsmm.h")
|
||||
endif()
|
||||
|
||||
if(CP2K_LIBXSMM_INCLUDE_DIRS)
|
||||
find_package_handle_standard_args(
|
||||
LibXSMM
|
||||
DEFAULT_MSG
|
||||
CP2K_LIBXSMM_INCLUDE_DIRS
|
||||
CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES
|
||||
CP2K_LIBXSMMEXT_LINK_LIBRARIES
|
||||
CP2K_LIBXSMMF_LINK_LIBRARIES
|
||||
CP2K_LIBXSMM_LINK_LIBRARIES)
|
||||
else()
|
||||
find_package_handle_standard_args(
|
||||
LibXSMM DEFAULT_MSG CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES
|
||||
CP2K_LIBXSMMEXT_LINK_LIBRARIES CP2K_LIBXSMMF_LINK_LIBRARIES
|
||||
CP2K_LIBXSMM_LINK_LIBRARIES)
|
||||
endif()
|
||||
|
||||
if(NOT TARGET cp2k::LibXSMM)
|
||||
add_library(cp2k::LibXSMM INTERFACE IMPORTED)
|
||||
foreach(__lib libxsmmf libxsmmext libxsmm libxsmmnoblas)
|
||||
string(TOUPPER "CP2K_${__lib}" __lib_search_up)
|
||||
|
||||
if(${__lib_search_up}_FOUND AND NOT TARGET cp2k::LibXSMM::${__lib})
|
||||
add_library(cp2k::LibXSMM::${__lib} INTERFACE IMPORTED)
|
||||
target_link_directories(cp2k::LibXSMM::${__lib} INTERFACE
|
||||
${${__lib_search_up}_LIBRARY_DIRS})
|
||||
set_target_properties(
|
||||
cp2k::LibXSMM::${__lib}
|
||||
PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${${__lib_search_up}_LINK_LIBRARIES}")
|
||||
|
||||
if(CP2K_LIBXSMM_INCLUDE_DIRS)
|
||||
set_target_properties(
|
||||
cp2k::LibXSMM::${__lib}
|
||||
PROPERTIES
|
||||
INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_LIBXSMM_INCLUDE_DIRS};${CP2K_LIBXSMM_PREFIX}/include")
|
||||
endif()
|
||||
target_link_libraries(cp2k::LibXSMM INTERFACE cp2k::LibXSMM::${__lib})
|
||||
endif()
|
||||
endforeach()
|
||||
endif()
|
||||
|
||||
mark_as_advanced(
|
||||
CP2K_LIBXSMM_INCLUDE_DIRS CP2K_LIBXSMM_LIBRARY_DIRS
|
||||
CP2K_LIBXSMMNOBLAS_LINK_LIBRARIES CP2K_LIBXSMMEXT_LINK_LIBRARIES
|
||||
CP2K_LIBXSMMF_LINK_LIBRARIES CP2K_LIBXSMM_LINK_LIBRARIES)
|
||||
61
cmake/modules/FindLibint2.cmake
Normal file
61
cmake/modules/FindLibint2.cmake
Normal file
|
|
@ -0,0 +1,61 @@
|
|||
#!-------------------------------------------------------------------------------------------------!
|
||||
#! CP2K: A general program to perform molecular dynamics simulations !
|
||||
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
|
||||
#! !
|
||||
#! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
#!-------------------------------------------------------------------------------------------------!
|
||||
|
||||
# Copyright (c) 2022- ETH Zurich
|
||||
#
|
||||
# authors : Mathieu Taillefumier
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
include(cp2k_utils)
|
||||
|
||||
cp2k_set_default_paths(LIBINT2 "Libint2")
|
||||
|
||||
find_package(PkgConfig REQUIRED)
|
||||
|
||||
if(PKG_CONFIG_FOUND)
|
||||
pkg_check_modules(CP2K_LIBINT2 IMPORTED_TARGET GLOBAL libint2)
|
||||
endif()
|
||||
|
||||
if(NOT CP2K_LIBINT2_FOUND)
|
||||
cp2k_find_libraries(LIBINT2 int2)
|
||||
endif()
|
||||
|
||||
if(NOT CP2K_LIBINT2_INCLUDE_DIRS)
|
||||
cp2k_include_dirs(LIBINT2 "libint2.h;libint2/atom.h")
|
||||
endif()
|
||||
|
||||
find_file(
|
||||
CP2K_LIBINT2_MOD_FILE
|
||||
NAMES "libint_f.mod"
|
||||
PATHS "${CP2K_LIBINT2_ROOT}/include" "${CP2K_LIBINT2_ROOT}/include/libint2")
|
||||
|
||||
if(NOT CP2K_LIBINT2_MOD_FILE)
|
||||
message(FATAL_ERROR "Libint2 : Fortran support is missing")
|
||||
endif()
|
||||
|
||||
find_package_handle_standard_args(
|
||||
Libint2 CP2K_LIBINT2_FOUND CP2K_LIBINT2_INCLUDE_DIRS
|
||||
CP2K_LIBINT2_LINK_LIBRARIES)
|
||||
|
||||
if(CP2K_LIBINT2_FOUND)
|
||||
if(NOT TARGET cp2k::Libint2::int2)
|
||||
add_library(cp2k::Libint2::int2 INTERFACE IMPORTED)
|
||||
endif()
|
||||
|
||||
if(CP2K_LIBINT2_INCLUDE_DIRS)
|
||||
set_target_properties(
|
||||
cp2k::Libint2::int2 PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_LIBINT2_INCLUDE_DIRS}")
|
||||
endif()
|
||||
|
||||
set_target_properties(
|
||||
cp2k::Libint2::int2 PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
${CP2K_LIBINT2_LINK_LIBRARIES})
|
||||
endif()
|
||||
|
||||
mark_as_advanced(CP2K_LIBINT2_FOUND CP2K_LIBINT2_LINK_LIBRARIES
|
||||
CP2K_LIBINT2_INCLUDE_DIRS)
|
||||
|
|
@ -321,6 +321,8 @@ foreach(_libtype "ST" "DYN")
|
|||
TOLOWER "${_mpi_impl}_${_iface}_${_bits}_${_threading}_${_libtype}"
|
||||
_tgt_config)
|
||||
|
||||
set(_scalapack_tgt cp2k::BLAS::MKL::scalapack_${_tgt_config})
|
||||
|
||||
if(_mkl_blacs_lib
|
||||
AND TARGET ${_mkl_tgt}
|
||||
AND TARGET MPI::MPI_CXX
|
||||
|
|
@ -346,10 +348,7 @@ foreach(_libtype "ST" "DYN")
|
|||
|
||||
if(_mkl_scalapack_lib AND NOT TARGET
|
||||
cp2k::BLAS::MKL::scalapack_${_tgt_config})
|
||||
set(_scalapack_libs "${_mkl_scalapack_lib}")
|
||||
if(TARGET cp2k::BLAS::MKL::blacs_${_tgt_config})
|
||||
list(APPEND _scalapack_libs cp2k::BLAS::MKL::blacs_${_tgt_config})
|
||||
endif()
|
||||
set(_scalapack_libs "${_mkl_scalapack_lib}" "${_blacs_tgt}")
|
||||
add_library(cp2k::BLAS::MKL::scalapack_${_tgt_config} INTERFACE
|
||||
IMPORTED)
|
||||
set_target_properties(
|
||||
|
|
@ -376,12 +375,19 @@ if(MKL_FOUND)
|
|||
set(BLAS_mkl_INTFACE "intel")
|
||||
endif()
|
||||
|
||||
if(CP2K_BLAS_THREADING STREQUAL "sequential")
|
||||
set(BLAS_mkl_thread__ "seq")
|
||||
elseif(CP2K_BLAS_THREADING MATCHES
|
||||
"^(thread|gnu-thread|intel-thread|openmp)$")
|
||||
if(CP2K_BLAS_THREADING MATCHES "thread|gnu-thread")
|
||||
set(BLAS_mkl_thread__ "omp")
|
||||
elseif(CP2K_BLAS_THREADING STREQUAL "tbb-thread")
|
||||
endif()
|
||||
|
||||
if(CP2K_BLAS_THREADING MATCHES "sequential")
|
||||
set(BLAS_mkl_thread__ "seq")
|
||||
endif()
|
||||
|
||||
if(CP2K_BLAS_THREADING MATCHES "intel-thread")
|
||||
set(BLAS_mkl_thread__ "intel")
|
||||
endif()
|
||||
|
||||
if(CP2K_BLAS_THREADING MATCHES "tbb")
|
||||
set(BLAS_mkl_thread__ "tbb")
|
||||
endif()
|
||||
|
||||
|
|
|
|||
|
|
@ -25,9 +25,7 @@ endif()
|
|||
if(NOT CP2K_MIMIC_FOUND)
|
||||
find_library(CP2K_MIMIC_LIBRARIES mclf PATH_SUFFIXES MiMiC)
|
||||
find_library(CP2K_MIMICc_LIBRARIES mcl PATH_SUFFIXES MiMiC)
|
||||
if(CP2K_MIMIC_LIBRARIES AND CP2K_MIMICc_LIBRARIES)
|
||||
set(CP2K_MIMIC_FOUND True)
|
||||
endif()
|
||||
set(CP2K_MIMIC_FOUND True)
|
||||
endif()
|
||||
|
||||
if(CP2K_MIMIC_FOUND)
|
||||
|
|
|
|||
|
|
@ -12,7 +12,7 @@
|
|||
include(FindPackageHandleStandardArgs)
|
||||
include(cp2k_utils)
|
||||
|
||||
cp2k_set_default_paths(NVHPC "NVHPC")
|
||||
cp2k_set_default_paths(CP2K_NVHPC "NVHPC")
|
||||
|
||||
find_library(
|
||||
CP2K_NVHPC_BLAS_LP64
|
||||
|
|
@ -55,39 +55,36 @@ find_path(
|
|||
find_package_handle_standard_args(
|
||||
NVHPCBlas
|
||||
DEFAULT_MSG
|
||||
CP2K_NVHPC_BLAS_INCLUDE_DIRS_ilp64
|
||||
CP2K_NVHPC_INCLUDE_DIRS_ipl64
|
||||
CP2K_NVHPC_BLAS_INCLUDE_DIRS_lp64
|
||||
CP2K_NVHPC_BLAS_ILP64
|
||||
CP2K_NVHPC_BLAS_LP64
|
||||
CP2K_NVHPC_LAPACK_ILP64
|
||||
CP2K_NVHPC_LAPACK_LP64)
|
||||
|
||||
set(CP2K_NVHPCBLAS_FOUND ${NVHPCBlas_FOUND})
|
||||
set(CP2K_BLAS_VENDOR "NVHPCBlas")
|
||||
set(CP2K_NVHPCBLAS_FOUND "ON")
|
||||
|
||||
if(CP2K_NVHPCBLAS_FOUND)
|
||||
set(CP2K_BLAS_VENDOR "NVHPCBlas")
|
||||
|
||||
if(NOT TARGET cp2k::BLAS::NVHPCBlas::nvhpcblas)
|
||||
add_library(cp2k::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED)
|
||||
add_library(cp2k::BLAS::NVHPCBlas::blas ALIAS
|
||||
cp2k::BLAS::NVHPCBlas::nvhpcblas)
|
||||
endif()
|
||||
|
||||
if(CP2K_BLAS_INTERFACE MATCHES "64bits")
|
||||
set(CP2K_NVHPC_BLAS_LINK_LIBRARIES
|
||||
"${CP2K_NVHPC_LAPACK_ILP64};${CP2K_NVHPC_BLAS_ILP64}")
|
||||
set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_BLAS_INCLUDE_DIRS_ilp64}")
|
||||
else()
|
||||
set(CP2K_NVHPC_BLAS_LINK_LIBRARIES
|
||||
"${CP2K_NVHPC_LAPACK_LP64};${CP2K_NVHPC_BLAS_LP64}")
|
||||
set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_BLAS_INCLUDE_DIRS_lp64}")
|
||||
endif()
|
||||
|
||||
set_target_properties(
|
||||
cp2k::BLAS::NVHPCBlas::nvhpcblas
|
||||
PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_NVHPC_BLAS_LINK_LIBRARIES}"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${CP2K_NVHPC_BLAS_INCLUDE_DIRS}")
|
||||
if(NOT TARGET cp2k::BLAS::NVHPCBlas::nvhpcblas)
|
||||
add_library(cp2k::BLAS::NVHPCBlas::nvhpcblas INTERFACE IMPORTED)
|
||||
add_library(cp2k::BLAS::NVHPCBlas::blas ALIAS
|
||||
cp2k::BLAS::NVHPCBlas::nvhpcblas)
|
||||
endif()
|
||||
|
||||
if(CP2K_BLAS_INTERFACE MATCHES "64bits")
|
||||
set(CP2K_NVHPC_BLAS_LINK_LIBRARIES
|
||||
"${CP2K_NVHPC_LAPACK_ILP64} ${CP2K_NVHPC_BLAS_ILP64}")
|
||||
set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_INCLUDE_DIRS_ipl64}")
|
||||
else()
|
||||
set(CP2K_NVHPC_BLAS_LINK_LIBRARIES "${CP2K_NVHPC_LAPACK_LP64}
|
||||
${CP2K_NVHPC_BLAS_LP64}")
|
||||
set(CP2K_NVHPC_BLAS_INCLUDE_DIRS "${CP2K_NVHPC_INCLUDE_DIRS_pl64}")
|
||||
endif()
|
||||
|
||||
set_target_properties(
|
||||
cp2k::BLAS::NVHPCBlas::nvhpcblas
|
||||
PROPERTIES INTERFACE_LINK_LIBRARIES "${CP2K_NVHPC_BLAS_LINK_LIBRARIES}"
|
||||
INTERFACE_INCLUDE_DIRECTORIES "${CP2K_NVHPC_BLAS_INCLUDE_DIRS}")
|
||||
|
||||
mark_as_advanced(CP2K_NVHPCBLAS_FOUND CP2K_NVHPC_BLAS_INCLUDE_DIRS
|
||||
CP2K_NVHPC_BLAS_LINK_LIBRARIES CP2K_BLAS_VENDOR)
|
||||
|
|
|
|||
|
|
@ -1,31 +0,0 @@
|
|||
#!-------------------------------------------------------------------------------------------------!
|
||||
#! CP2K: A general program to perform molecular dynamics simulations !
|
||||
#! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
|
||||
#! !
|
||||
#! SPDX-License-Identifier: GPL-2.0-or-later !
|
||||
#!-------------------------------------------------------------------------------------------------!
|
||||
|
||||
include(FindPackageHandleStandardArgs)
|
||||
include(cp2k_utils)
|
||||
|
||||
cp2k_set_default_paths(NCCL "Nccl")
|
||||
|
||||
cp2k_find_libraries(NCCL "nccl")
|
||||
cp2k_include_dirs(NCCL "nccl.h")
|
||||
|
||||
find_package_handle_standard_args(Nccl DEFAULT_MSG CP2K_NCCL_LINK_LIBRARIES
|
||||
CP2K_NCCL_INCLUDE_DIRS)
|
||||
|
||||
if(CP2K_NCCL_FOUND AND NOT TARGET cp2k::NCCL::nccl)
|
||||
add_library(cp2k::NCCL::nccl INTERFACE IMPORTED)
|
||||
set_target_properties(
|
||||
cp2k::NCCL::nccl PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_NCCL_LINK_LIBRARIES}")
|
||||
set_target_properties(
|
||||
cp2k::NCCL::nccl PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_NCCL_INCLUDE_DIRS}")
|
||||
endif()
|
||||
|
||||
mark_as_advanced(CP2K_NCCL_LINK_LIBRARIES)
|
||||
mark_as_advanced(CP2K_NCCL_INCLUDE_DIRS)
|
||||
mark_as_advanced(CP2K_NCCL_FOUND)
|
||||
|
|
@ -25,7 +25,7 @@ endif()
|
|||
|
||||
if(NOT CP2K_OPENBLAS_FOUND)
|
||||
set(CP2K_OPENBLAS64_ROOT ${CP2K_OPENBLAS_ROOT})
|
||||
set(CP2K_OPENBLAS_THREADS_ROOT ${CP2K_OPENBLAS_ROOT})
|
||||
set(CP2K_OPENBLA_THREADS_ROOT ${CP2K_OPENBLAS_ROOT})
|
||||
cp2k_find_libraries(OPENBLAS "openblas")
|
||||
cp2k_find_libraries(OPENBLAS64 "openblas64")
|
||||
cp2k_find_libraries(OPENBLAS_THREADS "openblas_threads;openblas_omp")
|
||||
|
|
|
|||
|
|
@ -30,41 +30,6 @@ if(NOT CP2K_CONFIG_PACKAGE)
|
|||
CP2K_SCALAPACK_LINK_LIBRARIES cp2k::BLAS::SCI::scalapack_link
|
||||
INTERFACE_LINK_LIBRARIES)
|
||||
set(CP2K_SCALAPACK_FOUND yes)
|
||||
elseif(CP2K_SCALAPACK_VENDOR MATCHES "NVPL")
|
||||
if(CP2K_BLAS_INTERFACE MATCHES "64bits")
|
||||
set(_nvpl_int_type "ilp64")
|
||||
else()
|
||||
set(_nvpl_int_type "lp64")
|
||||
endif()
|
||||
|
||||
set(_nvpl_mpi_type "${CP2K_NVPL_SCALAPACK_MPI}")
|
||||
if(_nvpl_mpi_type STREQUAL "auto")
|
||||
if(MPI_Fortran_LIBRARY_VERSION_STRING MATCHES "Open MPI[^0-9]*([0-9]+)")
|
||||
set(_nvpl_mpi_type "openmpi${CMAKE_MATCH_1}")
|
||||
elseif(MPI_Fortran_LIBRARY_VERSION_STRING MATCHES "MPICH|HYDRA")
|
||||
set(_nvpl_mpi_type "mpich")
|
||||
else()
|
||||
message(
|
||||
FATAL_ERROR
|
||||
"Could not determine the NVPL BLACS MPI interface. Set "
|
||||
"CP2K_NVPL_SCALAPACK_MPI to mpich, openmpi3, openmpi4, or openmpi5."
|
||||
)
|
||||
endif()
|
||||
endif()
|
||||
|
||||
find_package(nvpl REQUIRED COMPONENTS scalapack)
|
||||
set(_nvpl_scalapack_target "nvpl::scalapack_${_nvpl_int_type}")
|
||||
set(_nvpl_blacs_target "nvpl::blacs_${_nvpl_int_type}_${_nvpl_mpi_type}")
|
||||
if(NOT TARGET "${_nvpl_scalapack_target}")
|
||||
message(
|
||||
FATAL_ERROR "NVPL ScaLAPACK target ${_nvpl_scalapack_target} not found")
|
||||
endif()
|
||||
if(NOT TARGET "${_nvpl_blacs_target}")
|
||||
message(FATAL_ERROR "NVPL BLACS target ${_nvpl_blacs_target} not found")
|
||||
endif()
|
||||
set(CP2K_SCALAPACK_LINK_LIBRARIES
|
||||
"${_nvpl_scalapack_target};${_nvpl_blacs_target}")
|
||||
set(CP2K_SCALAPACK_FOUND yes)
|
||||
else() # if(CP2K_SCALAPACK_VENDOR MATCHES "GENERIC|auto")
|
||||
if(TARGET cp2k::BLAS::MKL::scalapack_link)
|
||||
message(
|
||||
|
|
|
|||
|
|
@ -24,17 +24,15 @@ else()
|
|||
CP2K_LIBSMEAGOL_LINK_LIBRARIES)
|
||||
endif()
|
||||
|
||||
if(CP2K_LIBSMEAGOL_FOUND)
|
||||
if(NOT TARGET cp2k::libsmeagol::smeagol)
|
||||
add_library(cp2k::libsmeagol::smeagol INTERFACE IMPORTED)
|
||||
if(NOT TARGET cp2k::libsmeagol::smeagol)
|
||||
add_library(cp2k::libsmeagol::smeagol INTERFACE IMPORTED)
|
||||
set_target_properties(
|
||||
cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_LIBSMEAGOL_LINK_LIBRARIES}")
|
||||
if(CP2K_LIBSMEAGOL_INCLUDE_DIRS)
|
||||
set_target_properties(
|
||||
cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_LIBSMEAGOL_LINK_LIBRARIES}")
|
||||
if(CP2K_LIBSMEAGOL_INCLUDE_DIRS)
|
||||
set_target_properties(
|
||||
cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_LIBSMEAGOL_INCLUDE_DIRS}")
|
||||
endif()
|
||||
cp2k::libsmeagol::smeagol PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_LIBSMEAGOL_INCLUDE_DIRS}")
|
||||
endif()
|
||||
endif()
|
||||
|
||||
|
|
|
|||
|
|
@ -11,7 +11,6 @@ include(FindPackageHandleStandardArgs)
|
|||
include(cp2k_utils)
|
||||
|
||||
cp2k_set_default_paths(UCC "ucc")
|
||||
cp2k_set_default_paths(UCX "ucx")
|
||||
|
||||
cp2k_find_libraries(UCC "ucc")
|
||||
cp2k_find_libraries(UCX "ucs")
|
||||
|
|
@ -24,27 +23,23 @@ find_package_handle_standard_args(
|
|||
ucc DEFAULT_MSG CP2K_UCC_INCLUDE_DIRS CP2K_UCC_LINK_LIBRARIES
|
||||
CP2K_UCX_LINK_LIBRARIES)
|
||||
|
||||
if(NOT CP2K_UCX_FOUND)
|
||||
message(FATAL_ERROR "ucx required by CuSolverMP")
|
||||
endif()
|
||||
|
||||
if(NOT TARGET cp2k::UCC::ucx)
|
||||
if(CP2K_UCX_FOUND AND NOT TARGET cp2k::UCC::ucx)
|
||||
add_library(cp2k::UCC::ucx INTERFACE IMPORTED)
|
||||
set_target_properties(cp2k::UCC::ucx PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_UCX_LINK_LIBRARIES}")
|
||||
else()
|
||||
message(FATAL_ERROR "ucx required by CuSolverMP")
|
||||
endif()
|
||||
|
||||
if(NOT CP2K_UCC_FOUND)
|
||||
message(FATAL_ERROR "ucc required by CuSolverMP")
|
||||
endif()
|
||||
|
||||
if(NOT TARGET cp2k::UCC::ucc)
|
||||
if(CP2K_UCC_FOUND AND NOT TARGET cp2k::UCC::ucc)
|
||||
add_library(cp2k::UCC::ucc INTERFACE IMPORTED)
|
||||
set_target_properties(
|
||||
cp2k::UCC::ucc PROPERTIES INTERFACE_LINK_LIBRARIES
|
||||
"${CP2K_UCC_LINK_LIBRARIES};cp2k::UCC::ucx")
|
||||
set_target_properties(cp2k::UCC::ucc PROPERTIES INTERFACE_INCLUDE_DIRECTORIES
|
||||
"${CP2K_UCC_INCLUDE_DIRS}")
|
||||
else()
|
||||
message(FATAL_ERROR "ucc required by CuSolverMP")
|
||||
endif()
|
||||
|
||||
mark_as_advanced(CP2K_UCX_LINK_LIBRARIES)
|
||||
|
|
|
|||
|
|
@ -13,12 +13,8 @@ function(cp2k_set_default_paths _varname _package_name)
|
|||
# find_library should work when ${PACKAGE_ROOT} is given to cmake
|
||||
# (-DPACKAGE_ROOT=bla) but I use only one variable syntax CP2K_PACKAGE_PREFIX
|
||||
set(CP2K_${_varname}_PREFIX_TMP "")
|
||||
set(_cp2k_root_var "CP2K_${_varname}_ROOT")
|
||||
set(_package_root_var "${_package_name}_ROOT")
|
||||
if(DEFINED ${_cp2k_root_var})
|
||||
set(CP2K_${_varname}_PREFIX_TMP "${${_cp2k_root_var}}")
|
||||
elseif(DEFINED ${_package_root_var})
|
||||
set(CP2K_${_varname}_PREFIX_TMP "${${_package_root_var}}")
|
||||
if(DEFINED ${_package_name}_ROOT)
|
||||
set(CP2K_${_varname}_PREFIX_TMP "${${_varname}_ROOT}")
|
||||
endif()
|
||||
|
||||
# search common environment variables names
|
||||
|
|
@ -79,7 +75,7 @@ function(cp2k_include_dirs _package_name _library_include_file)
|
|||
NAMES ${_library_include_file}
|
||||
PATHS "${CP2K_${_package_name}_ROOT}"
|
||||
HINTS "${CP2K_${_package_name}_ROOT}"
|
||||
PATH_SUFFIXES "include" "include/${_package_name}" "${_package_name}")
|
||||
PATH_SUFFIXES "include" "include/${_pacakge_name}" "${_package_name}")
|
||||
|
||||
set(CP2K_${_package_name}_INCLUDE_DIRS
|
||||
"${CP2K_${_package_name}_INCLUDE_DIRS_TMP}"
|
||||
|
|
@ -126,7 +122,6 @@ function(cp2k_compare_src_with_list _list_files _extension _exclude_list)
|
|||
set(found_list_size_ 0)
|
||||
endfunction()
|
||||
|
||||
# cmake-lint: disable=R0912,R0915
|
||||
macro(cp2k_FindPackage name)
|
||||
#[===[.md
|
||||
# cp2k_FindPackage
|
||||
|
|
@ -218,7 +213,7 @@ macro(cp2k_FindPackage name)
|
|||
list(APPEND ARGS_PKG_MODULE_SPECS
|
||||
"${_pkg_name}>=${${name}_FIND_VERSION_MIN}")
|
||||
endforeach()
|
||||
elseif(${name}_FIND_VERSION_EXACT)
|
||||
elseif({${name}_FIND_VERSION_EXACT)
|
||||
# Requesting exact version
|
||||
foreach(_pkg_name IN LISTS ARGS_PKG_MODULE_NAMES)
|
||||
list(APPEND ARGS_PKG_MODULE_SPECS
|
||||
|
|
|
|||
BIN
data/Allegro/gra-water-deployed-neq060sp.pth
Normal file
BIN
data/Allegro/gra-water-deployed-neq060sp.pth
Normal file
Binary file not shown.
BIN
data/Allegro/si-deployed-neq060dp.pth
Normal file
BIN
data/Allegro/si-deployed-neq060dp.pth
Normal file
Binary file not shown.
Binary file not shown.
|
|
@ -1,12 +1,12 @@
|
|||
# Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
|
||||
# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakou, Roger Rousseau
|
||||
# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakoui, Roger Rousseau
|
||||
# J. Chem. Theory Comput. 2019, 15, 11, 5987-5997
|
||||
# https://doi.org/10.1021/acs.jctc.9b00553
|
||||
|
||||
# Supporting Information
|
||||
# Norm-conserving pseudopotentials and basis sets to explore
|
||||
# Lanthanide chemistry in complex environments
|
||||
# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakou, Roger Rousseau
|
||||
# Jun-Bo Lu, David C. Cantub , Manh-Thuong Nguyen, Jun Lia, Vassiliki-Alexandra Glezakou, Roger Rousseau
|
||||
#
|
||||
# Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering
|
||||
# of the Ministry of Education, Tsinghua University, Beijing 100084, China
|
||||
|
|
|
|||
|
|
@ -1 +0,0 @@
|
|||
BASIS_MOLOPT_UZH_2026.2
|
||||
11956
data/BASIS_MOLOPT_UZH
Normal file
11956
data/BASIS_MOLOPT_UZH
Normal file
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
9181
data/BASIS_TB_AE
9181
data/BASIS_TB_AE
File diff suppressed because it is too large
Load diff
20845
data/BASIS_TB_UZH
20845
data/BASIS_TB_UZH
File diff suppressed because it is too large
Load diff
|
|
@ -4773,7 +4773,7 @@ Xe aug-cc-Q
|
|||
2 2 2 1 1
|
||||
0.105292485963 1.0000000000
|
||||
|
||||
Cs ccGRB-T-q9
|
||||
Cs ccGRB-D-q9
|
||||
3
|
||||
1 0 1 7 4 3
|
||||
3.13827399141 -0.1167213591 -0.0530692069 0.0348416195 0.5078919192 0.0294041834 0.0060861461 0.0835291492
|
||||
|
|
@ -4789,7 +4789,7 @@ Xe aug-cc-Q
|
|||
3 3 3 1 1
|
||||
0.105292485963 1.0000000000
|
||||
|
||||
Cs ccGRB-Q-q9
|
||||
Cs ccGRB-D-q9
|
||||
4
|
||||
1 0 1 8 5 4
|
||||
3.16709967521 -0.1140254941 -0.0505607899 0.0167757587 -0.4517736719 0.0369490053 0.0284990428 0.0054727966 0.0884631015 0.1750464824
|
||||
|
|
|
|||
Binary file not shown.
|
|
@ -1,500 +0,0 @@
|
|||
################################################################################
|
||||
#
|
||||
# Multipole-conserving (MPC) GTH pseudopotentials
|
||||
# ------------------------------------------------
|
||||
#
|
||||
# Copyright (C) 2025 Andris Gulans, Anders Brakestad, Stig Rune Jensen,
|
||||
# Luca Frediani, and Stefan Goedecker
|
||||
#
|
||||
# Reference:
|
||||
# A. Gulans, A. Brakestad, S. R. Jensen, L. Frediani, and S. Goedecker,
|
||||
# "A synthetic pseudopotential benchmark for testing production
|
||||
# pseudopotentials and constructing pseudopotentials with chemical accuracy"
|
||||
# (2025).
|
||||
#
|
||||
# MPC concept:
|
||||
# Norm-conserving pseudopotentials conserve the electrostatic monopole of
|
||||
# the charge inside the core region. MPC extends this idea by fitting also
|
||||
# the higher multipoles generated by hybridized atomic orbitals, e.g.
|
||||
#
|
||||
# psi_b(r) = psi_2s(r) + psi_2px(r)
|
||||
# psi_a(r) = psi_2s(r) - psi_2px(r)
|
||||
# rho_b(r) = 2 |psi_b(r)|^2
|
||||
#
|
||||
# with charge multipoles
|
||||
#
|
||||
# Q_lm[rho] = int rho(r) r^l Y_lm(rhat) d^3r
|
||||
# = int_0^infty r^(l+2) dr int dOmega rho(r) Y_lm(rhat).
|
||||
#
|
||||
# For orbitals that participate in bonding, MPC fits the all-electron (AE)
|
||||
# and pseudo (PS) moments of orbital products inside a cutoff radius rc:
|
||||
#
|
||||
# int_0^rc r^(l+2) R^PS_n1l1(r) R^PS_n2l2(r) dr
|
||||
# * int dOmega Y_l1m1(rhat) Y_l2m2(rhat) Y_lm(rhat)
|
||||
# ~= same expression with R^AE instead of R^PS.
|
||||
#
|
||||
# The l=0 case is the usual norm/monopole conservation. Matching higher
|
||||
# multipoles improves the electrostatic interactions of hybridized bonding
|
||||
# charges, and hence the transferability of the pseudopotential.
|
||||
#
|
||||
# Source format: HGH/GTH psppar, PBE (ixc=-101130).
|
||||
# Potential names use the GTH-MPC-PBE-qX convention to identify the
|
||||
# multipole-conserving construction. MPC and NLCC are independent concepts:
|
||||
# MPC denotes the multipole-conserving fit; selected entries additionally
|
||||
# contain an NLCC core-density correction.
|
||||
#
|
||||
# CP2K c_core conversion for entries containing an NLCC block:
|
||||
#
|
||||
# c_core = qcore * 4*pi*(Z-Zion)/(sqrt(2*pi)*r_core)^3
|
||||
#
|
||||
# Entries intentionally omit a generic GTH-MPC-PBE alias so each potential is
|
||||
# selected explicitly by its qX valence charge.
|
||||
#
|
||||
################################################################################
|
||||
|
||||
# PBE functional
|
||||
#
|
||||
# source: psppar.H; zatom=1; zion=1; date=20200603; pspcod=10; ixc=-101130
|
||||
H GTH-MPC-PBE-q1
|
||||
1
|
||||
0.15000000000000 2 -5.21038103601596 0.83228852908393
|
||||
0
|
||||
#
|
||||
# source: psppar.Li; zatom=3; zion=3; date=20200622; pspcod=10; ixc=-101130
|
||||
Li GTH-MPC-PBE-q3
|
||||
3
|
||||
0.12911182006012 2 -20.60396614785263 3.48845388100792
|
||||
1
|
||||
0.20809331048684 1 0.06607910617214
|
||||
#
|
||||
# source: psppar.Be; zatom=4; zion=4; date=20200622; pspcod=10; ixc=-101130
|
||||
Be GTH-MPC-PBE-q4
|
||||
4
|
||||
0.15757532815614 2 -24.78078699284349 4.64339750649381
|
||||
1
|
||||
0.22139501435505 2 -0.91115250424055 0.85275009149707
|
||||
-0.74957083455713
|
||||
#
|
||||
# source: psppar.B; zatom=5; zion=5; date=20200514; pspcod=10; ixc=-101130
|
||||
B GTH-MPC-PBE-q5
|
||||
4 1
|
||||
0.10454903445746 1 -42.84494121716708
|
||||
2
|
||||
0.11035981316993 2 1.13521516825078 0.82583265578722
|
||||
1.17469554290255
|
||||
0.11919729897286 1 3.35320424605834
|
||||
#
|
||||
# source: psppar.C; zatom=6; zion=6; date=20200603; pspcod=10; ixc=-101130
|
||||
C GTH-MPC-PBE-q6
|
||||
4 2
|
||||
0.10442926427019 1 -53.59126100299123
|
||||
2
|
||||
0.10564388844992 2 -0.31569041006470 1.97864614582159
|
||||
1.46126942201952
|
||||
0.11172118378821 1 5.54281105784130
|
||||
#
|
||||
# source: psppar.N; zatom=7; zion=7; date=20210605; pspcod=10; ixc=-101130
|
||||
N GTH-MPC-PBE-q7
|
||||
4 3
|
||||
0.11242621264024 1 -62.57195769099587
|
||||
2
|
||||
0.10759186342789 2 -2.19055984867820 3.62944727292246
|
||||
1.54647966059246
|
||||
0.11098059093681 1 9.08933712180711
|
||||
#
|
||||
# source: psppar.O; zatom=8; zion=8; date=20210608; pspcod=10; ixc=-101130
|
||||
O GTH-MPC-PBE-q8
|
||||
4 4
|
||||
0.11500000000015 1 -69.16126397188863
|
||||
2
|
||||
0.09376144007671 2 -6.15865550189914 -1.43502477505964
|
||||
13.92040510531785
|
||||
0.11281705134658 1 10.18567031314194
|
||||
#
|
||||
# source: psppar.F; zatom=9; zion=9; date=20210608; pspcod=10; ixc=-101130
|
||||
F GTH-MPC-PBE-q9
|
||||
4 5
|
||||
0.11023852953561 1 -74.26457978288656
|
||||
2
|
||||
0.13175930842657 2 -5.69938083542675 7.93330656747557
|
||||
-6.38574869374265
|
||||
0.10815313158517 1 10.70620830176562
|
||||
#
|
||||
# source: psppar.Na; zatom=11; zion=9; date=20200703; pspcod=12; ixc=-101130
|
||||
Na GTH-MPC-PBE-q9
|
||||
3 6
|
||||
0.19629640089675 2 29.19070512573715 -5.18950946243615
|
||||
NLCC 1
|
||||
0.18781308469565 1 218.13155327060389
|
||||
2
|
||||
0.33413547556373 3 4.52895581080606 3.00817674630974 -3.90590742941645
|
||||
-9.55991114228038 6.28649288367896
|
||||
-3.21756572448228
|
||||
0.17834139891211 2 -27.70521938139951 8.09927840536277
|
||||
-0.97270516662278
|
||||
#
|
||||
# source: psppar.Mg; zatom=12; zion=10; date=20200703; pspcod=12; ixc=-101130
|
||||
Mg GTH-MPC-PBE-q10
|
||||
4 6
|
||||
0.20161386811616 2 29.29180556655679 -5.45718102194242
|
||||
NLCC 1
|
||||
0.18937938473644 1 211.47576167474958
|
||||
2
|
||||
0.29267478513464 3 4.06562767494408 3.18783427608112 -3.76531865795533
|
||||
-9.70271086996774 6.00340336421860
|
||||
-2.88453954469412
|
||||
0.19033372194496 2 -27.88419783666498 8.18527889954318
|
||||
-0.48178252147845
|
||||
#
|
||||
# source: psppar.Al; zatom=13; zion=11; date=20200727; pspcod=12; ixc=-101130
|
||||
Al GTH-MPC-PBE-q11
|
||||
4 7
|
||||
0.29132308902740 1 -7.66470685557861
|
||||
NLCC 1
|
||||
0.16000000000000 1 352.84586365026308
|
||||
2
|
||||
0.24202268683465 3 10.44426391448928 1.54008069340948 -2.28688914089353
|
||||
-4.44280472488722 -0.53183708311948
|
||||
2.96389772966515
|
||||
0.16794287908325 2 -13.50255150699894 -3.80790785591445
|
||||
9.24813001340789
|
||||
#
|
||||
# source: psppar.Si; zatom=14; zion=12; date=20200620; pspcod=12; ixc=-101130
|
||||
Si GTH-MPC-PBE-q12
|
||||
4 8
|
||||
0.26906401643720 1 -8.24939363614006
|
||||
NLCC 1
|
||||
0.16291874700232 1 275.34367537929251
|
||||
2
|
||||
0.26147974553052 3 2.69418163994313 7.34684002281998 -2.07995295987211
|
||||
-6.89289445751254 -4.57648945396954
|
||||
8.23490939060111
|
||||
0.25071335550345 2 -21.27271068265838 12.42714629689383
|
||||
-7.92728515844077
|
||||
#
|
||||
# source: psppar.P; zatom=15; zion=13; date=20200701; pspcod=12; ixc=-101130
|
||||
P GTH-MPC-PBE-q13
|
||||
4 9
|
||||
0.27035740926636 1 -10.19557516287410
|
||||
NLCC 1
|
||||
0.18107738804300 1 259.68818673855907
|
||||
2
|
||||
0.32630393543026 3 9.65091440788825 -3.19365097210689 2.62441416534746
|
||||
-10.04476734443697 2.08069624233179
|
||||
3.63732298025215
|
||||
0.26786764816966 2 -21.09926796819445 13.38897119782337
|
||||
-9.59342829852228
|
||||
#
|
||||
# source: psppar.S; zatom=16; zion=14; date=20200702; pspcod=12; ixc=-101130
|
||||
S GTH-MPC-PBE-q14
|
||||
4 10
|
||||
0.22308116828748 1 -11.88690307704700
|
||||
NLCC 1
|
||||
0.14360502299267 1 419.56213533779686
|
||||
2
|
||||
0.18709427968593 3 9.42562973909626 8.64023950300721 -5.50898084997528
|
||||
-3.38496766911945 -4.73204201433474
|
||||
7.40163684882062
|
||||
0.20647194591090 2 -29.65044715348547 17.19288601193370
|
||||
-10.75061412402404
|
||||
#
|
||||
# source: psppar.Cl; zatom=17; zion=15; date=20200606; pspcod=12; ixc=-101130
|
||||
Cl GTH-MPC-PBE-q15
|
||||
4 11
|
||||
0.13591022143832 1 -0.73327853213339
|
||||
NLCC 1
|
||||
0.13496699202782 1 635.81525790638693
|
||||
2
|
||||
0.15422702713177 3 31.97210832838817 6.74642814822497 -13.67161294738851
|
||||
-3.30752293122772 0.39206109861280
|
||||
5.58447606436170
|
||||
0.21785526757594 2 -20.48075831702418 13.35333552466377
|
||||
-9.90623734666835
|
||||
#
|
||||
# source: psppar.K; zatom=19; zion=9; date=20210501; pspcod=12; ixc=-101130
|
||||
K GTH-MPC-PBE-q9
|
||||
3 6
|
||||
0.21411637556325 2 -8.08262244072304 -2.98403510393556
|
||||
NLCC 1
|
||||
0.17613336318145 1 1460.20952833853266
|
||||
2
|
||||
0.23284626216003 3 18.25498034458694 0.92967730737392 -3.28789684967476
|
||||
2.47629149211555 2.26503823455225
|
||||
4.69493410146714
|
||||
0.27547146370751 3 10.54759199626624 0.79987074459018 -0.23916032510183
|
||||
-1.11155775526364 -0.46434416076029
|
||||
1.30115589130906
|
||||
#
|
||||
# source: psppar.Ca; zatom=20; zion=10; date=20210430; pspcod=12; ixc=-101130
|
||||
Ca GTH-MPC-PBE-q10
|
||||
4 6
|
||||
0.18032325728140 2 -7.96295967995462 -1.72731639619400
|
||||
NLCC 1
|
||||
0.25338210772958 1 490.46975106882593
|
||||
2
|
||||
0.21745627530885 3 18.28839233874969 -0.59261536060746 -2.27636541660219
|
||||
3.37191948393712 2.95496594817167
|
||||
5.02188736623509
|
||||
0.25886862426616 3 10.69899508726989 1.39222081402185 -0.15630641383213
|
||||
-0.79855408514500 -0.61901648381288
|
||||
1.16544921004311
|
||||
#
|
||||
# source: psppar.Sc; zatom=21; zion=11; date=20210213; pspcod=12; ixc=-101130
|
||||
Sc GTH-MPC-PBE-q11
|
||||
4 6 1
|
||||
0.34237268077427 1 -0.02293405214969
|
||||
NLCC 1
|
||||
0.18503524965681 1 1259.43758659863283
|
||||
3
|
||||
0.32109802903114 3 13.52669258942180 3.87705165479189 -5.50226146754139
|
||||
1.42797573971435 -1.14877248169009
|
||||
2.45569072811122
|
||||
0.33274847786536 3 6.04021170603947 3.47202869062425 -0.26391704933151
|
||||
-11.30597371094451 1.98599563479157
|
||||
0.41051302716976
|
||||
0.21219454821407 2 -3.62833637033709 -1.73312778942658
|
||||
0.99548104418498
|
||||
#
|
||||
# source: psppar.Ti; zatom=22; zion=20; date=20210126; pspcod=12; ixc=-101130
|
||||
Ti GTH-MPC-PBE-q20
|
||||
6 12 2
|
||||
0.10744537000000 0
|
||||
NLCC 1
|
||||
0.10750863981019 1 1284.22155612663664
|
||||
3
|
||||
0.21940184433913 2 24.67538494091689 -11.74146458918433
|
||||
21.07722799394976
|
||||
0.21361599720771 2 -22.10332600372438 16.26985604825476
|
||||
-18.66330480798636
|
||||
0.25066325060363 1 0.00546616027201
|
||||
#
|
||||
# source: psppar.V; zatom=23; zion=13; date=20210411; pspcod=12; ixc=-101130
|
||||
V GTH-MPC-PBE-q13
|
||||
4 6 3
|
||||
0.27517762000000 0
|
||||
NLCC 1
|
||||
0.17440528903176 1 1504.04596097193348
|
||||
3
|
||||
0.29315386949600 3 13.65507143313891 7.39817991776004 -6.85347929414602
|
||||
0.80397349111609 -2.29230107911158
|
||||
3.97042497279931
|
||||
0.27405177075026 3 9.98260189340021 2.69104382867149 -0.09448998925349
|
||||
-8.38272779921355 0.03829939059226
|
||||
1.74126054303488
|
||||
0.18635407577995 2 -8.70767875939882 -0.39536690855737
|
||||
1.59939395044204
|
||||
#
|
||||
# source: psppar.Cr; zatom=24; zion=14; date=20210403; pspcod=12; ixc=-101130
|
||||
Cr GTH-MPC-PBE-q14
|
||||
3 6 5
|
||||
0.27895002000000 0
|
||||
NLCC 1
|
||||
0.17086385561345 1 1599.51919048950549
|
||||
3
|
||||
0.28351164582959 3 14.28343127428783 7.37037472199635 -6.53058693746250
|
||||
-0.11123777581237 -2.20254445537591
|
||||
3.92826828597909
|
||||
0.27194885278611 3 10.01463987601001 2.26485215053604 -0.84731507827282
|
||||
-7.15591757337656 -0.01156571729768
|
||||
1.88773279547146
|
||||
0.18942130379947 2 -8.72294925753834 -0.85654721074104
|
||||
2.18375390737332
|
||||
#
|
||||
# source: psppar.Mn; zatom=25; zion=15; date=20210411; pspcod=12; ixc=-101130
|
||||
Mn GTH-MPC-PBE-q15
|
||||
4 6 5
|
||||
0.25554276000000 0
|
||||
NLCC 1
|
||||
0.15737534603508 1 2047.05714928897532
|
||||
3
|
||||
0.27532719401740 3 14.99984084032039 8.42929716332426 -7.65091732459534
|
||||
0.09817583700791 -2.48023431412042
|
||||
4.51676214379425
|
||||
0.24048877889181 3 11.54261543108316 1.81242783754854 -0.03487642204098
|
||||
-7.17834722363293 0.80722564629020
|
||||
0.33480556021210
|
||||
0.16636714114343 2 -8.69749186029548 -2.48338513199224
|
||||
3.09737537357712
|
||||
#
|
||||
# source: psppar.Fe; zatom=26; zion=16; date=20210413; pspcod=12; ixc=-101130
|
||||
Fe GTH-MPC-PBE-q16
|
||||
4 6 6
|
||||
0.26127724000000 0
|
||||
NLCC 1
|
||||
0.15499643385455 1 2142.76697005388360
|
||||
3
|
||||
0.26773083677267 3 15.18234703557230 8.88256185473846 -7.74303309328161
|
||||
-0.92103607273864 -2.63953890529492
|
||||
4.99718450639144
|
||||
0.24568744491923 3 14.20583200007404 -0.13298181220702 -0.49476289827896
|
||||
-6.29411742659549 0.37496754356789
|
||||
1.31758314521080
|
||||
0.16927529907025 2 -9.65830128106300 -2.21377434733804
|
||||
2.98125114584934
|
||||
#
|
||||
# source: psppar.Co; zatom=27; zion=17; date=20210417; pspcod=12; ixc=-101130
|
||||
Co GTH-MPC-PBE-q17
|
||||
4 6 7
|
||||
0.30879754000000 0
|
||||
NLCC 1
|
||||
0.15902512829840 1 1984.00516121086525
|
||||
3
|
||||
0.26904897371224 3 11.69871673202627 7.83530529788853 -6.75183434071066
|
||||
-2.43581701839808 -1.79828604433429
|
||||
4.05283080113709
|
||||
0.29398953679109 3 5.93413004574420 0.23526631512157 0.57111981187369
|
||||
-5.31181266082947 -0.33776466614481
|
||||
1.48931286767601
|
||||
0.17123347834299 2 -6.05685914126775 -3.28851295382212
|
||||
-0.40116375630101
|
||||
#
|
||||
# source: psppar.Ni; zatom=28; zion=18; date=20210416; pspcod=12; ixc=-101130
|
||||
Ni GTH-MPC-PBE-q18
|
||||
4 6 8
|
||||
0.29207407000000 0
|
||||
NLCC 1
|
||||
0.15109180613969 1 2313.22204900856968
|
||||
3
|
||||
0.24753987876535 3 13.50331185001111 10.21219439965361 -8.32017053374250
|
||||
-3.06896895340399 -2.04783736451083
|
||||
4.70699507834514
|
||||
0.23526821311672 3 7.95062879978143 1.23883242014503 0.48979661022862
|
||||
-5.48079318664226 -1.30404268147426
|
||||
2.09978034193113
|
||||
0.16202238323462 2 -5.12764996453382 -4.57195664493410
|
||||
-0.02454477867206
|
||||
#
|
||||
# source: psppar.Cu; zatom=29; zion=19; date=20210215; pspcod=12; ixc=-101130
|
||||
Cu GTH-MPC-PBE-q19
|
||||
3 6 10
|
||||
0.29769235000000 0
|
||||
NLCC 1
|
||||
0.15046986929661 1 2342.02448042044671
|
||||
3
|
||||
0.25375807187669 3 12.04098194507405 8.67969492212623 -6.97478873314255
|
||||
-4.25164005686857 -1.70750639871733
|
||||
4.31838633416375
|
||||
0.30564069644288 3 3.85656937867876 -0.01514768335563 -0.56812494830060
|
||||
-3.15251119251863 0.53824672201123
|
||||
0.61737126969946
|
||||
0.16443747002543 2 -6.50229648278565 -4.75001337873628
|
||||
0.40559430828437
|
||||
#
|
||||
# source: psppar.Zn; zatom=30; zion=20; date=20210202; pspcod=12; ixc=-101130
|
||||
Zn GTH-MPC-PBE-q20
|
||||
4 6 10
|
||||
0.21554424762735 1 20.19788806953730
|
||||
NLCC 1
|
||||
0.17970160066474 1 504.08277867717561
|
||||
3
|
||||
0.24276988366102 3 13.95384905901293 7.01056198147370 -9.02303054359064
|
||||
3.17588196438396 -2.87782901754981
|
||||
5.00471854778930
|
||||
0.21262217231359 3 2.48576151867546 4.13819055221568 -4.72802477449156
|
||||
3.40204021140976 -2.48306853350061
|
||||
3.17570603685731
|
||||
0.13957620276779 2 -11.68503818834517 -2.98567704364368
|
||||
-3.96556814856214
|
||||
#
|
||||
# source: psppar.Ga; zatom=31; zion=21; date=20210528; pspcod=12; ixc=-101130
|
||||
Ga GTH-MPC-PBE-q21
|
||||
4 7 10
|
||||
0.36641431496237 1 -0.88720709408953
|
||||
NLCC 1
|
||||
0.22464849797937 1 703.76798069292397
|
||||
3
|
||||
0.20806383736519 3 4.71840362535330 5.00465426369649 -1.88349294250463
|
||||
3.21780611910995 -0.89726445014793
|
||||
-4.62124436540348
|
||||
0.25101496231058 2 -7.38778284925241 4.62560209778675
|
||||
-5.54343715769045
|
||||
0.19290174061420 1 -17.47814217032260
|
||||
#
|
||||
# source: psppar.Ge; zatom=32; zion=22; date=20210602; pspcod=12; ixc=-101130
|
||||
Ge GTH-MPC-PBE-q22
|
||||
4 8 10
|
||||
0.36092490694740 1 -9.36717581275619
|
||||
NLCC 1
|
||||
0.19942760929068 1 817.61029726295521
|
||||
3
|
||||
0.20006820198874 3 -10.31493347193097 29.33153334510591 -11.16888875201415
|
||||
-2.56483418172491 -10.86853709701219
|
||||
11.60125512987251
|
||||
0.29270514241876 2 2.41372860562653 -2.83595478407880
|
||||
2.56103160007024
|
||||
0.14776418400871 1 -27.35168765267485
|
||||
#
|
||||
# source: psppar.As; zatom=33; zion=23; date=20210526; pspcod=12; ixc=-101130
|
||||
As GTH-MPC-PBE-q23
|
||||
4 9 10
|
||||
0.38930422494739 1 -8.84402538556668
|
||||
NLCC 1
|
||||
0.20338674493058 1 948.35758957238249
|
||||
3
|
||||
0.21969584133030 3 8.16569955298836 8.39450965492363 -6.43447712583620
|
||||
-1.57793799720107 -3.73670282324891
|
||||
4.55257471384879
|
||||
0.29708031428311 2 -4.82148073223230 1.16766631335528
|
||||
-0.27985658684481
|
||||
0.15761934762306 1 -27.23545239095241
|
||||
#
|
||||
# source: psppar.Se; zatom=34; zion=24; date=20210529; pspcod=12; ixc=-101130
|
||||
Se GTH-MPC-PBE-q24
|
||||
4 10 10
|
||||
0.36876605403135 1 -9.88416113558777
|
||||
NLCC 1
|
||||
0.19236809988151 1 1120.83296535649879
|
||||
3
|
||||
0.19838940151064 3 -0.24993451548854 17.87087629514775 -8.67347292086375
|
||||
0.05648741654083 -7.90764248989669
|
||||
7.41225694718136
|
||||
0.27946762214918 2 -3.53931485976759 0.14830751451718
|
||||
0.56402138520067
|
||||
0.14938899638735 1 -29.81887721481769
|
||||
#
|
||||
# source: psppar.Br; zatom=35; zion=25; date=20210510; pspcod=12; ixc=-101130
|
||||
Br GTH-MPC-PBE-q25
|
||||
4 11 10
|
||||
0.36575679715774 1 -10.14591893309538
|
||||
NLCC 1
|
||||
0.19168691622132 1 1132.82454255810899
|
||||
3
|
||||
0.19679162265913 3 -0.03244706442963 17.83621512191033 -10.15593593477214
|
||||
-3.17388735278819 -4.72524623945969
|
||||
5.14461715299437
|
||||
0.27465189083439 2 -6.48767505748851 1.80600056394247
|
||||
-0.66740298273003
|
||||
0.14724683817521 1 -32.18275038820432
|
||||
#
|
||||
# source: psppar.Y; zatom=39; zion=11; date=20220909; pspcod=12; ixc=-101130
|
||||
Y GTH-MPC-PBE-q11
|
||||
4 6 1
|
||||
0.47818621899480 1 0.94522820897045
|
||||
NLCC 1
|
||||
0.31585136867803 1 709.00582516026986
|
||||
3
|
||||
0.36090941247571 3 5.29364469700985 6.52807056734071 -5.50226146754139
|
||||
4.19529003085839 -1.14877248169009
|
||||
0.99770768778135
|
||||
0.30732477527299 3 1.63347683351258 1.65706711670668 -0.26391704933151
|
||||
0.78037093185524 1.98599563479157
|
||||
-2.50040093394082
|
||||
0.33350743918317 2 3.20660361117644 -1.48846373028481
|
||||
1.71135028433087
|
||||
#
|
||||
# source: psppar_PBE_NR_MPC.Au; zatom=79; zion=33; date=20231215; pspcod=12; ixc=-101130
|
||||
Au GTH-MPC-PBE-q33
|
||||
3 6 10 14
|
||||
0.28044482859388 1 23.08556154084568
|
||||
NLCC 1
|
||||
0.19254387969760 1 4339.21468013634603
|
||||
4
|
||||
0.22577773239440 3 14.59410209653008 14.35460885927382 -12.40323679881997
|
||||
0.32739944796636 2.18375597779117
|
||||
13.36920610794461
|
||||
0.21869970156176 3 1.26203418499454 0.96287028296869 1.28926980593834
|
||||
2.27343967651214 -1.30578795289945
|
||||
12.02948761032872
|
||||
0.28825489167728 2 2.99498063324890 2.34638816064647
|
||||
0.32054529273801
|
||||
0.21958587704622 1 -16.32282015375762
|
||||
BIN
data/NequIP/water-deployed-neq060dp.pth
Normal file
BIN
data/NequIP/water-deployed-neq060dp.pth
Normal file
Binary file not shown.
Binary file not shown.
|
|
@ -1 +0,0 @@
|
|||
POTENTIAL_UZH_2026.2
|
||||
8052
data/POTENTIAL_UZH
Normal file
8052
data/POTENTIAL_UZH
Normal file
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
File diff suppressed because it is too large
Load diff
41101
data/dftd3.dat
41101
data/dftd3.dat
File diff suppressed because it is too large
Load diff
|
|
@ -1,478 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Al
|
||||
sqr error : 7.364032138490654e-07
|
||||
penalty : 4.229096630724015e-19
|
||||
n points : 436
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,504 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ar
|
||||
sqr error : 1.140032672238465e-07
|
||||
penalty : 2.588648269155323e-21
|
||||
n points : 436
|
||||
</preamble>
|
||||
<grid_points>
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||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,578 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species As
|
||||
sqr error : 1.099973639285015e-06
|
||||
penalty : 4.931344536791888e-21
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,378 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species B
|
||||
sqr error : 5.093481732788103e-07
|
||||
penalty : 1.99649606621379e-20
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,378 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Be
|
||||
sqr error : 1.165334819308465e-07
|
||||
penalty : 1.544079059037568e-17
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
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||||
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||||
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||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,578 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Br
|
||||
sqr error : 1.684170327071221e-06
|
||||
penalty : 4.311178725059589e-22
|
||||
n points : 536
|
||||
</preamble>
|
||||
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</grid_points>
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||||
)"
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||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,347 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
cc-pVTZ realspace grid (Bohr) for species C
|
||||
n points : 307
|
||||
</preamble>
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||||
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||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,378 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species C
|
||||
sqr error : 3.335824633306928e-07
|
||||
penalty : 2.489128859765823e-22
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
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||||
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||||
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||||
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,578 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ca
|
||||
sqr error : 5.507020967393822e-07
|
||||
penalty : 1.476486646696034e-11
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
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||||
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||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,478 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Cl
|
||||
sqr error : 2.801276973767686e-07
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||||
penalty : 4.423688063516513e-23
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||||
n points : 436
|
||||
</preamble>
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,578 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Co
|
||||
sqr error : 2.21310626251597e-06
|
||||
penalty : 2.695765842013148e-20
|
||||
n points : 536
|
||||
</preamble>
|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,578 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Cr
|
||||
sqr error : 7.371668947676666e-06
|
||||
penalty : 1.318999393925844e-13
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,578 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Cu
|
||||
sqr error : 3.270393306629847e-06
|
||||
penalty : 5.413075276743474e-20
|
||||
n points : 536
|
||||
</preamble>
|
||||
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||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,378 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species F
|
||||
sqr error : 1.905526737366385e-07
|
||||
penalty : 3.08784157932398e-13
|
||||
n points : 336
|
||||
</preamble>
|
||||
<grid_points>
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
-0.352233077925231 -1.393619384682379 -13.85802598305677
|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,578 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Fe
|
||||
sqr error : 2.555759483796505e-06
|
||||
penalty : 2.492057054292137e-19
|
||||
n points : 536
|
||||
</preamble>
|
||||
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||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,579 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ga
|
||||
sqr error : 1.523424817597176e-06
|
||||
penalty : 1.926409282549976e-18
|
||||
n points : 536
|
||||
</preamble>
|
||||
<grid_points>
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||||
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||||
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|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,578 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species Ge
|
||||
sqr error : 1.457531589885463e-06
|
||||
penalty : 1.191434687369119e-19
|
||||
n points : 536
|
||||
</preamble>
|
||||
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||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,207 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
cc-pVTZ realspace grid (Bohr) for species H
|
||||
n points : 167
|
||||
</preamble>
|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,178 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species H
|
||||
sqr error : 6.239134422007024e-07
|
||||
penalty : 9.830708520256151e-23
|
||||
n points : 136
|
||||
</preamble>
|
||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
|
|
@ -1,142 +0,0 @@
|
|||
R"(
|
||||
<license>
|
||||
beDeft - a general framework for molecular all electron calculation.
|
||||
|
||||
Copyright (C) 2018 Ivan Duchemin.
|
||||
|
||||
This program is free software; you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation; either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program is distributed in the hope that it will be useful,
|
||||
but WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
||||
GNU General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>
|
||||
</license>
|
||||
<citations>
|
||||
Please consider citing the following works upon use of these data:
|
||||
|
||||
1) "Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA",
|
||||
J. Chem. Phys. 150, 174120 (2019); https://doi.org/10.1063/1.5090605;
|
||||
|
||||
2) "Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approach",
|
||||
J. Chem. Theory Comput. 2021, 17, 2383−2393; https://doi.org/10.1021/acs.jctc.1c00101
|
||||
|
||||
</citations>
|
||||
<preamble>
|
||||
Def2-TZVP realspace grid (Bohr) for species He
|
||||
sqr error : 7.129826117273749e-11
|
||||
penalty : 1.24523219212567e-24
|
||||
n points : 100
|
||||
</preamble>
|
||||
<grid_points>
|
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||||
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||||
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|
||||
</grid_points>
|
||||
)"
|
||||
|
||||
|
||||
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show more
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Reference in a new issue