CP2K 2023.2版本发布

wth1219

https://github.com/cp2k/cp2k/releases/

强化了对k点的支持：k-points: Implementation of the DIIS/Diag. solver ( #2721 )；
开发了适用于旋轨耦合计算的GTH赝势：GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added ( #2848)；
增加了容器化安装方法：Add support for Apptainer/Singularity containers ( README )；等等。

2023.2
Released July 28, 2023
GW: Periodic open-shell and Splitting of electronic states due to spin-orbit coupling ( #2639 , #2831 )
GTH pseudopotential database file with spin-orbit coupling (SOC) parameters added ( #2848)
RTP: TD Field Velocity gauge and projection TD-MOs ( #2623 , #2744 )
RTP: Linear density delta kick and restart ( #2543 )
RTP: Enabled ADMM with GAPW ( #2729 )
Implementation of the NVPT for APTs and AATs in velocity form ( #2568 , #2561 )
Intrinsic Atomic Orbitals ( #2707 )
Machine Learning: Add PyTorch interface, Nequip and Allegro models ( #2420 , #2528 , #2722 )
k-points: Implementation of the DIIS/Diag. solver ( #2721 )
TDDFPT: SOC absorption ( #2859 )
GAPW triplet excitation energies and forces ( #2837 , #2861 )
EC: Enable DC-DFT with HFX-ADMM for reference and DC calculation ( #2780 )
Add cell symmetry HEXAGONAL_GAMMA_120 ( #2758 )
Grid: Rename backends, change default to CPU ( #2772 , #2775 , #2778 )
Grid: Enable GPU acceleration for large basis sets ( #2787 , #2793 )
FM: Add experimental support for NVIDIA cuSOLVERMp ( #2860 )
Regtesting: Add –smoketest option ( #2501 )
Add support for MPI Fortran 2008 bindings ( #2486 )
Add support for Apptainer/Singularity containers ( README )

乐平

终于

dockery

难怪2023.1输入HEXAGONAL_GAMMA_120提示枚举错误，原来是2023.2支持的

anson

坐等大佬们评测

logzzz

小白发问，CP2K是要支持SOC计算了么。

LittlePupil

可惜这个版本强制intelMPI和intel编译器配套使用，明明2023.1版用gcc+intelMPI编出来也能100%通过测试

Weldingspock

LittlePupil 发表于 2023-7-31 11:35
可惜这个版本强制intelMPI和intel编译器配套使用，明明2023.1版用gcc+intelMPI编出来也能100%通过测试

噩耗啊，我估计好多人都有能正常的gcc编译器版本，但是intel那个编译器版本就不好说了。我之前也是用的gcc7.5加intel oneapi里面自带的mpi编译通过测试的

LittlePupil

Weldingspock 发表于 2023-7-31 14:34
噩耗啊，我估计好多人都有能正常的gcc编译器版本，但是intel那个编译器版本就不好说了。我之前也是用 ...

换用mpich也还好，至少目前没遇到OpenMPI的内存溢出问题。
另外今年官方更新apptainer镜像更勤了，两天前就有了2023.2的三种镜像，有条件用apptainer (而且不需要多节点并行)的可以直接不用折腾了。

Weldingspock

LittlePupil 发表于 2023-8-5 12:00
换用mpich也还好，至少目前没遇到OpenMPI的内存溢出问题。
另外今年官方更新apptainer镜像更勤了，两天 ...

mpich和intelmpi相比速度怎么样

LittlePupil

Weldingspock 发表于 2023-8-6 13:32
mpich和intelmpi相比速度怎么样

Full regtesting (psmp, 28*Platinum 9282):
correct: 3920 / 3920; 30min (2023.1)
correct: 4065 / 4065; 27min (2023.2)
仅供参考。

GoldenBaby

Weldingspock 发表于 2023-8-6 13:32
mpich和intelmpi相比速度怎么样

我一直用的mpich，速度应该不是问题。唯一出现的问题是有时候会有相互干扰，感觉像是提交任务有上限似的，等前面的任务算完再提交就没问题了。

乐平

今天在自己的塔式工作站编译了 CP2K 2023.2

Ubuntu 22.04 系统, MKL 调用的是 Intel OneAPI 2023.0.0

编译过程用 toolchain 安装了 gcc 13.1.0, openmpi 4.1.5 （本来是想把 PEXSI, PT-Scotch, superlu 一起安装的，但是 toolchain 在安装 PT-Scotch 的时候报错说跟 openmpi 冲突，于是就没有再尝试安装PEXSI, PT-Scotch, superlu），只用到如下的命令

1. ./install_cp2k_toolchain.sh --math-mode=mkl --with-gcc=install --with-openmpi=install --with-quip=install --with-plumed=install

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最终只编译了 psmp 版，占用 1.1 GB 磁盘空间

1. total 1.1G
   
2. -rwxrwxr-x 1 huan huan  2.1M Aug 15 16:05 graph.psmp
   
3. -rwxrwxr-x 1 huan huan  120K Aug 15 16:05 memory_utilities_unittest.psmp
   
4. -rwxrwxr-x 1 huan huan  1.2M Aug 15 16:05 dbm_miniapp.psmp
   
5. -rwxrwxr-x 1 huan huan  8.8M Aug 15 16:05 parallel_rng_types_unittest.psmp
   
6. -rwxrwxr-x 1 huan huan   15M Aug 15 16:05 dbt_tas_unittest.psmp
   
7. -rwxrwxr-x 1 huan huan  2.9M Aug 15 16:05 grid_unittest.psmp
   
8. -rwxrwxr-x 1 huan huan  2.9M Aug 15 16:05 grid_miniapp.psmp
   
9. -rwxrwxr-x 1 huan huan   17M Aug 15 16:05 dbt_unittest.psmp
   
10. -rwxrwxr-x 1 huan huan  1.3M Aug 15 16:09 nequip_unittest.psmp
    
11. -rwxrwxr-x 1 huan huan 1011K Aug 15 16:09 dumpdcd.psmp
    
12. -rwxrwxr-x 1 huan huan  957K Aug 15 16:09 xyz2dcd.psmp
    
13. -rwxrwxr-x 1 huan huan  527M Aug 15 16:10 libcp2k_unittest.psmp
    
14. -rwxrwxr-x 1 huan huan  527M Aug 15 16:10 cp2k.psmp
    
15. lrwxrwxrwx 1 huan huan     9 Aug 15 16:10 cp2k_shell.psmp -> cp2k.psmp
    
16. lrwxrwxrwx 1 huan huan     9 Aug 15 16:10 cp2k.popt -> cp2k.psmp

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最后测试的结果

1. ------------------------------- Timings --------------------------------
   
2. Plot: name="timings", title="Timing Distribution", ylabel="time [s]"
   
3. PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=43.13, yerr=0.0
   
4. PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=9.91, yerr=0.0
   
5. PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=8.29, yerr=0.0
   
6. PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=6.62, yerr=0.0
   
7. PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=5.20, yerr=0.0
   
8. PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.51, yerr=0.0
   
9. 
   
10. ----------------------------- Slow Tests -------------------------------
    
11. Duration threshold (2x 95th %ile): 13.24 sec
    
12. Found 10 slow tests (7 suppressed):
    
13.     QS/regtest-debug-5/h2o_dip38.inp                                                 (  13.88 sec)
    
14.     QS/regtest-debug-7/h2o_gapw_t7.inp                                               (  13.68 sec)
    
15.     QS/regtest-debug-7/h2o_gapw_xc_t6.inp                                            (  13.91 sec)
    
16.     QS/regtest-tddfpt-force-3/h2o_f27.inp                                            (  14.12 sec)
    
17.     QS/regtest-pao-2/H2O_pao_fock.inp                                                (  17.58 sec)
    
18.     QS/regtest-pao-2/H2O_pao_gth.inp                                                 (  18.56 sec)
    
19.     QS/regtest-pao-2/H2O_pao_exp_cluster_MD.inp                                      (  15.68 sec)
    
20.     QS/regtest-pao-2/H2O_pao_rotinv_hybrid.inp                                       (  15.16 sec)
    
21.     ATOM/regtest-pseudo/C_nlcc_4.inp                                                 (  13.83 sec)
    
22.     QS/regtest-gpw-3/O2-UKS-OTdiag-relax_multip.inp                                  (  13.49 sec)
    
23. 
    
24. ------------------------------- Summary --------------------------------
    
25. Number of FAILED  tests 20
    
26. Number of WRONG   tests 3
    
27. Number of CORRECT tests 4045
    
28. Total number of   tests 4068
    
29. 
    
30. Summary: correct: 4045 / 4068; wrong: 3; failed: 20; 25min
    
31. Status: FAILED
    
32. 
    
33. *************************** Testing ended ******************************
    
34. make[3]: *** [/home/huan/scitools/cp2k202302/Makefile:256: test] Error 1
    
35. make[2]: *** [/home/huan/scitools/cp2k202302/Makefile:151: test] Error 2
    
36. make[1]: *** [/home/huan/scitools/cp2k202302/Makefile:128: psmp] Error 2
    
37. make: *** [Makefile:123: test] Error 2
    

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还是有 20 个测试失败，3 个计算错误。

1. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-mp2-lr-grad/CH_mp2_lr.inp.out
   
2. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-hfx-ri-2/CH-hfx-ri-rho.inp.out
   
3. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gapw_xc/H2S-gapw-gop.inp.out
   
4. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gapw_xc/H2S-gapw-gop-ot.inp.out
   
5. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-embed/H2O_H2_pbe_FAB.inp.out
   
6. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/xTB/regtest-2/H2O-field-gopt.inp.out
   
7. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-pao-2/H2O_pao_equi.inp.out
   
8. ===== Routine Calling Stack =====
   
9. You may or may not see output from other processes, depending on
   
10. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-pao-2/H2O_pao_equi_hybrid.inp.out
    
11. ===== Routine Calling Stack =====
    
12. You may or may not see output from other processes, depending on
    
13. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gpw-4/H2O-debug-5.inp.out
    
14. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gpw-4/H2O-debug-6.inp.out
    
15. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-admm-qps/CH4-ADMMS-stress-tensor-numerical.inp.out
    
16. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gw-kpoints/G0W0_IH_SOC.inp.out
    
17. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gapw/H2S-gapw-gop.inp.out
    
18. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gapw/H2S-gapw-ot.inp.out
    
19. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gapw/H2S-gapw-gop-ot.inp.out
    
20. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-hfx-ri/H2O-hfx-coulomb.inp.out
    
21. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-hfx-ri/H2O-hfx-identity.inp.out
    
22. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp.out
    
23. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gapw-ext/H2S-e1.inp.out
    
24. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gapw-ext/H2S-e2.inp.out
    
25. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gapw-ext/H2S-e3.inp.out
    
26. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-gapw-ext/H2S-e4.inp.out
    
27. /home/huan/scitools/cp2k202302/regtesting/local/psmp/TEST-local-psmp-2023-08-15_16-19-59/QS/regtest-ot-refine-2/no_ot_precond_6.inp.out
    

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霹雳神偷

不知道啥子情况……最新的从官网下的oneAPI环境编译出来，一运行内存一直涨直到溢出……放弃了。
安装的配置如下。

1. ./install_cp2k_toolchain.sh --with-mkl=system --with-intelmpi=system --with-plumed=install --with-intel=system
   

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1. :: initializing oneAPI environment ...
   
2.    bash: BASH_VERSION = 5.1.16(1)-release
   
3.    args: Using "$@" for setvars.sh arguments:
   
4. :: advisor -- latest
   
5. :: ccl -- latest
   
6. :: compiler -- latest
   
7. :: dal -- latest
   
8. :: debugger -- latest
   
9. :: dev-utilities -- latest
   
10. :: dnnl -- latest
    
11. :: dpcpp-ct -- latest
    
12. :: dpl -- latest
    
13. :: inspector -- latest
    
14. :: ipp -- latest
    
15. :: ippcp -- latest
    
16. :: ipp -- latest
    
17. :: itac -- latest
    
18. :: mkl -- latest
    
19. :: mpi -- latest
    
20. :: tbb -- latest
    
21. :: vtune -- latest
    
22. :: oneAPI environment initialized ::
    
23. 
    

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reid

啥时候OT支持k点了就完美了

啊不错的飞过海

霹雳神偷 发表于 2023-8-15 20:59
不知道啥子情况……最新的从官网下的oneAPI环境编译出来，一运行内存一直涨直到溢出……放弃了。
安装的配 ...

搞个sdbg测一下吧，可能是内存泄漏了，我的也碰到了这个问题，正在试着排障