sissaschool / turborvb Goto Github PK

In CMake there is no support for ARM copmilers.

Fortan cuda API generator is missing. It consist of python scripts that generate fortran.c

When executed VMC run with serial code the random seed is store in execution directory. However LRDMC run expects it to be turborvb.scratch folder. This behaviour differs in MPI where everything is store in the scratch directory.

I suggest adding topics such as quantum-monte-carlo in the About section at https://github.com/sissaschool/turborvb

There is an issuel with header files of cublas and cusolver when compiled with cuda 12. So its not possible to comile TurboRVB with cuda 12. For the time being one has to compile it with cude 11 or turb of cublas -DEXT_BLKL_FLAGS="_CUSOLVER"

There is been general need for standard json output from the calculation. It has been suggested to have also a json output. We should coordinate this effort with qmc=chem and champs

I have noticed that ctest randomly fails with -j 2. I propose not to use -j option, though it slows down the test.

• We should elaborate on the TurboRVB user manual.
• GitHub Action for deploying the user manual to gh-pages.

Add test for DMC run (not LRDMC)

There are scripts that create a special "0" execution branch for non-pseudo case making execution much faster. They are missing in this repo.

I noticed that Test zgemm_b NN fails randomly. Does someone have any clue?

The following tests FAILED:
	 17 - Test zgemm_b NN (128 x 128) (Failed)
Errors while running CTest

Library qlapack is a lapack wrapper, therefore, it should not be dependent whether it is serial or parallel. However due to the nature of its dependencies it is. The idea it to pas these dependencies as a context.

• version info should be embedded in all the stand-alone "program" f90 files.

if scalapack is used mpi ranks are writing to non allocated molecorbldo at line 2608 of file /home/addman/turborvb/src/a_prep/freeelmod_complex_kpoints.f90

There are many compile time warnings. Some of them are easy to fix.

COmpiling with Intel OneAPI 2023.1 does not passes the tests

Cmake fails in directories that contains space in name. I have problem with cmake and ctest while building and testing turborvb. Majority of test fails, when directory contains space in name.
For example>

`

/david Files/applications/turborvb/build$ ctest

0% tests passed, 97 tests failed out of 97

Total Test time (real) = 2.33 sec

The following tests FAILED:
3 - Test zdotc_ wrapper (128) (Failed)
4 - Test dger_ wrapper (256 x 256) (Failed)
5 - Test dger2 wrapper (256 x 256) (Failed)
6 - Test zgeru_ wrapper (256 x 256) (Failed)
7 - Test zger2 wrapper (256 x 256) (Failed)
8 - Test dgemm_ wrapper NN (128 x 128) (Failed)
9 - Test dgemm_ wrapper NT (128 x 128) (Failed)
10 - Test dgemm_ wrapper TT (128 x 128) (Failed)
11 - Test zgemm_ wrapper NN (128 x 128) (Failed)
12 - Test zgemm_ wrapper NT (128 x 128) (Failed)
13 - Test zgemm_ wrapper CT (128 x 128) (Failed)
14 - Test dgemm_b NN (128 x 128) (Failed)
15 - Test dgemm_b NT (128 x 128) (Failed)
16 - Test dgemm_b TT (128 x 128) (Failed)
17 - Test zgemm_b NN (128 x 128) (Failed)
18 - Test zgemm_b NN (128 x 128) (Failed)
19 - Test zgemm_b TT (128 x 128) (Failed)
20 - Test dtrsm_ wrapper ULN (128 x 128) (Failed)
21 - Test dtrsm_ wrapper LRT (128 x 128) (Failed)
22 - Test ztrsm_ wrapper URN (128 x 128) (Failed)
23 - Test ztrsm_ wrapper LLC (128 x 128) (Failed)
24 - Test dgemv_ wrapper N (256) (Failed)
25 - Test dgemv__ wrapper N (256) (Failed)
26 - Test dgemv_ wrapper T (256) (Failed)
27 - Test dgemv__ wrapper T (256) (Failed)
28 - Test zgemv_ wrapper N (256) (Failed)
29 - Test zgemv_ wrapper T (256) (Failed)
30 - Test zgemv_ wrapper C (256) (Failed)
31 - Test dskmv_ wrapper U (256) (Failed)
32 - Test dskmv_ wrapper L (256) (Failed)
33 - Test zskmv_ wrapper U (256) (Failed)
34 - Test zskmv_ wrapper L (256) (Failed)
35 - Test dgetrf_ wrapper (128) (Failed)
36 - Test zgetrf_ wrapper (128) (Failed)
37 - Test dgetrfi_ wrapper (128) (Failed)
38 - Test zgetrfi_ wrapper (128) (Failed)
39 - Test DFT open system (num mpi = prep-serial) (Failed)
40 - Test DFT open system (num mpi = 1 prep-mpi) (Failed)
41 - Test DFT open system (num mpi = 2 prep-mpi) (Failed)
42 - Test DFT PBC gamma point (prep-serial) (Failed)
43 - Test DFT PBC gamma point (num mpi = 1 prep-mpi) (Failed)
44 - Test DFT PBC gamma point (num mpi = 2 prep-mpi) (Failed)
45 - Test DFT PBC twist real (prep-serial) (Failed)
46 - Test DFT PBC twist real (num mpi = 1 prep-mpi) (Failed)
47 - Test DFT PBC twist real (num mpi = 2 prep-mpi) (Failed)
48 - Test DFT PBC twist complex (prep-serial) (Failed)
49 - Test DFT PBC twist complex (num mpi = 1 prep-mpi) (Failed)
50 - Test DFT PBC twist complex (num mpi = 2 prep-mpi) (Failed)
51 - Test VMC run (turborvb-serial) (Failed)
52 - Test VMC (AD) run (Failed)
53 - Test VMC run (turborvb-mpi) (Failed)
54 - Test VMC for 100 molecules run (turborvb-serial) (Failed)
55 - Test VMC PBC Tilted run (turborvb-serial) (Failed)
56 - Test VMC PBC Tilted (AD) run (Failed)
57 - Test VMC PBC Tilted (AD, nosparse) run (Failed)
58 - Test VMC PBC Tilted run (turborvb-mpi) (Failed)
59 - Test VMC PFAFF run (turborvb-serial) (Failed)
60 - Test VMC PFAFF (AD) run (Failed)
61 - Test VMC PBC (AD, nosparse) run (Failed)
62 - Test VMC PFAFF run (turborvb-mpi) (Failed)
63 - Test VMC for 8 crystals at gamma run (turborvb-serial) (Failed)
64 - Test VMC for 8 crystals at gamma run (turborvb-mpi) (Failed)
65 - Test VMC for 8 crystals at (0.25 0.25 0.25) run (turborvb-serial) (Failed)
66 - Test VMC for 8 crystals at (0.25 0.25 0.25) run (turborvb-mpi) (Failed)
67 - Test VMC for 8 crystals at (0.50 0.50 0.50) run (turborvb-serial) (Failed)
68 - Test VMC for 8 crystals at (0.50 0.50 0.50) run (turborvb-mpi) (Failed)
69 - Test VMCopt Lin. Jastrow opt run (turborvb-serial) (Failed)
70 - Test VMCopt Lin. Jastrow opt run (turborvb-mpi) (Failed)
71 - Test VMCopt SR. Jastrow opt run (turborvb-serial) (Failed)
72 - Test VMCopt SR. Jastrow opt run (turborvb-mpi) (Failed)
73 - Test VMCopt Lin. AGPmat opt run (turborvb-serial) (Failed)
74 - Test VMCopt Lin. AGPmat opt run (turborvb-mpi) (Failed)
75 - Test VMCopt SR. AGPmat opt run (turborvb-serial) (Failed)
76 - Test VMCopt SR. AGPmat opt run (turborvb-mpi) (Failed)
77 - Test LRDMC run (turborvb-serial) (Failed)
78 - Test LRDMC (AD) run (Failed)
79 - Test LRDMC run (turborvb-mpi) (Failed)
80 - Test LRDMC (new) run (turborvb-serial) (Failed)
81 - Test LRDMC (new) (AD) run (Failed)
82 - Test LRDMC (new) run (turborvb-mpi) (Failed)
83 - Test LRDMC PFAFF run (turborvb-serial) (Failed)
84 - Test LRDMC PFAFF (AD) run (Failed)
85 - Test LRDMC PFAFF run (turborvb-mpi) (Failed)
86 - Test LRDMC TILTED run (turborvb-serial) (Failed)
87 - Test LRDMC TILTED run (turborvb-mpi) (Failed)
88 - Test LRDMC DLA run (turborvb-serial) (Failed)
89 - Test LRDMC DLA run (turborvb-mpi) (Failed)
90 - Test LRDMC DLTM run (turborvb-serial) (Failed)
91 - Test LRDMC DLTM run (turborvb-mpi) (Failed)
92 - Test LRDMC LA run (turborvb-serial) (Failed)
93 - Test LRDMC LA run (turborvb-mpi) (Failed)
94 - Test LRDMC T-move run (turborvb-serial) (Failed)
95 - Test LRDMC T-move run (turborvb-mpi) (Failed)
96 - Test MD classical-VMC run (turborvb-serial) (Failed)
97 - Test MD classical-VMC run (turborvb-mpi) (Failed)
98 - Test MD quantum-VMC run (turborvb-serial) (Failed)
99 - Test MD quantum-VMC run (turborvb-mpi) (Failed)
Errors while running CTest
`

Compiling with DEBUG preprocessor macro ends in failure. Comile time error

Hi @addman2,

While I was refactoring, I noticed that the exactly same subroutine name "zsktrs" is used in

• zsktrs_qp.f90, and
• zsktrs.f90.

They both are included in CMakeLists.txt.

Do you think we can remove zsktrs.f90?

Parallel compilation mainly with Nvidia compilers are not very stable even if only -j 2 is used. This should be fixed. In previous version stability was increased by introducing virtual libraries.

Similarly to 0 branch we can have speed up for pseudo case if we make also branch 6 or 12.

This is little bit more technical but for those who don't know, there is a pseudo averaging in turbo in pseudopotential case. Number of points can be arbitrary but normally it is is either 0 (non-pseudo case), 6 (most common) or 12. If these numbers would be known during compile time compiler could do much better vectorization. The fore there is a trick how to automatically do a special branch of the code for these particular numbers.

In TurboRVB we have macros that start with no under (RISC, PARALLEL, etc ...), with one underscore (_OFFLOAD, _CUBLAS, etc ...) and with two underscores (__SCALAPACK, __PORT, etc ...). Maybe it is time to unify all of them to one paradigm (like all of them will be only with one underscore.

We need to keep in mind this thing has to be changed also in the documentation.

I have found that some scripts (e.g., forcevmc_kpoints.sh) assume that xxx/turborvb/bin directory is added to PATH. I will fix this problem.

Revise makefun, cleanup orbitals and make tests for them.

There are still problems with GPU compilation. But I am afraid there is no nice way to fix it. Som part of the restructuring has to be changed. The problem is with drop of libturbo-*. In general it is a good thing it makes other executables smaller since now we do not link everything with everything. But testad will might need to have it all. A draft PR would be nice so we can discuss the possibilities also with example.

• readforward is not compiled with MPI

• Additional tests should be implemented.

To do

• Add CODEOWNERS file.

• PP downloaders (ccECP, BFD, etc...)

• GitHub Action for pull request

Now EXT_OPT=OFF compiles turbo with a weaker optimization options but not with -O0. It is better to invoke -O0 wor debugig

I guess it is not possible to test GPU version on GitHub link. I think we need to look elsewhere.

For sake of benchmarking it would be nice if turbo could say something about it self by invoking ‘./turborvb-serial.x --version‘. The information provided could be commit hash, version, MPI support, OpenMP support, GPU support, Compile time flags, etc.

• Add comments in the codes with the ford format (Clarify meanings of variables.)
• Use only.
• Use Intent(in), Intent(out), Intent(inout)
• Improve the outputs
• Integrate all subroutines and functions into modules.

To do list for the initial commit:

• implement a GitHub action
• disregard the helper commands
• remove the archived files/dirs

• convertpfaff.x should be added to CMakeList.txt