v1j4y
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b925cac7e2
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Added provide local energy.
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2022-10-09 00:04:15 +02:00 |
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v1j4y
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77d399f460
|
Fixed error message.
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2022-10-09 00:04:03 +02:00 |
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v1j4y
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86a92f2494
|
Added size_max for set determinant.
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2022-10-09 00:03:45 +02:00 |
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c83dc804b4
|
Clean VFC probes
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2022-09-28 16:37:50 +02:00 |
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Aurelien Delval
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72274cda4e
|
Conditional ignore for qmckl_probes calls in distance test
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2022-09-27 14:29:30 +00:00 |
|
Aurelien Delval
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f10a2fe91e
|
Modify the vfc_ci wrapper and its config
- init and dump have to be called manually
- Few config changes to fix CI
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2022-09-27 13:37:06 +00:00 |
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858bdbf7f4
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Cleaned qmckl_dgemm integration
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2022-09-22 16:43:57 +02:00 |
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vijay
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eb27207bd9
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Merge branch 'master' into qmckl_dgemm_integration
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2022-09-22 09:51:31 +02:00 |
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368604633d
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Moved rescale factors in Jastrow, removed kappa from names
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2022-09-09 13:55:07 +02:00 |
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9f4731ff94
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Make eN scaling nucleus-specific
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2022-09-08 14:05:09 +02:00 |
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e8c7a69c5a
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Add qmckl_adjugate_safe proxy function
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2022-08-22 17:31:15 +02:00 |
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0d6a07705c
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Merge branch 'master' into add-python-api
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2022-08-22 12:11:07 +02:00 |
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e05b589e79
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Add qmckl_dgemm_safe proxy function
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2022-08-22 12:05:28 +02:00 |
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5fffb52513
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Fixed Fortran interface for MOs
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2022-08-18 16:13:51 +02:00 |
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5666b52d92
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Added qmckl_mo_basis_select_mo
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2022-08-17 13:42:17 +02:00 |
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d5289057cd
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Documentation in MOs
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2022-08-17 12:56:57 +02:00 |
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5512c1b41c
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Fixed bug in ao_value
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2022-08-14 16:09:58 +02:00 |
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vijay
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cbabbd8490
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Merge branch 'master' into qmckl_dgemm_integration
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2022-08-11 15:45:51 +02:00 |
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725e488199
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Fortran interface for qmckl_last_error
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2022-08-10 16:19:33 +02:00 |
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v1j4y
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9a5178b011
|
Fixed indices caused by typo.
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2022-08-09 17:09:09 +02:00 |
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v1j4y
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e822694a56
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Protected qmckldgemm stuff with ifdefs.
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2022-08-09 16:11:40 +02:00 |
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v1j4y
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46a26c7028
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Added modified qmckl_blas including qmckl_dgemm_tiled_avx2 call.
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2022-08-09 16:01:48 +02:00 |
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60ef0dc7a6
|
Redesign walkers
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2022-08-07 15:28:00 +02:00 |
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7ad69a5426
|
Introduced qmckl_last_error
|
2022-08-02 14:12:58 +02:00 |
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2aa904bed9
|
auto-generation of providers
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2022-08-02 14:12:58 +02:00 |
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1600041f6c
|
Fix the qmckl_context test to pass in DEBUG mode
|
2022-07-11 10:21:16 +02:00 |
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cdd3d91e3a
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Fix Jastrow test
|
2022-07-11 10:09:34 +02:00 |
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b8f0142597
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Merge branch 'master' into fix-memory-leaks
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2022-07-11 09:47:24 +02:00 |
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062e06693a
|
Fix qmckl_memory test
|
2022-07-11 09:46:13 +02:00 |
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e08456bd61
|
Introduced write_provider org functions
|
2022-07-09 13:11:20 +02:00 |
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8ee9e9dcca
|
check mask in jastrow
|
2022-07-09 11:34:38 +02:00 |
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21a9d6c51e
|
mask in MOs
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2022-07-09 11:17:52 +02:00 |
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daf85efe67
|
Fix some memory leaks in the tests
|
2022-07-08 17:43:11 +02:00 |
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6ba83ee33f
|
Avoid duplicate storage of constant parameters in nucleus and electron
|
2022-07-08 09:43:42 +02:00 |
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06e6221d33
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Avoid duplicate storage of constant parameters in AO
|
2022-07-08 09:15:17 +02:00 |
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1b846de413
|
Check in malloc
|
2022-07-07 18:25:49 +02:00 |
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cd6de216b8
|
Memory alignment in qmckl_malloc
|
2022-06-29 13:59:09 +02:00 |
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d5fcd2e0fe
|
Intrinsics for AOs and alignment
|
2022-06-29 13:31:58 +02:00 |
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1b6cf47f0d
|
Fixed bug in HPC version of AOs
|
2022-06-15 23:21:31 +02:00 |
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28fe475425
|
Fix examples in doc
|
2022-06-15 19:17:05 +02:00 |
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3b6a85d404
|
Fix typo
|
2022-06-15 16:20:12 +02:00 |
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b5423dca3d
|
Add missing fortran line
|
2022-06-15 16:13:15 +02:00 |
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c0e82939ac
|
Switch for asm in AOs
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2022-06-14 22:30:33 +02:00 |
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07e1e44f05
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Include assembly in qmckl_ao
|
2022-06-11 10:57:58 +02:00 |
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2784e894d4
|
python -> python3
|
2022-06-07 15:55:48 +02:00 |
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222574e985
|
transa -> transb: Thanks to Axel Auweter ;-)
|
2022-06-03 15:38:02 +02:00 |
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7e854175cc
|
Added Python example.
|
2022-05-20 23:20:06 +02:00 |
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ce1aeb324d
|
Change point API to make it consistent for Python
|
2022-05-20 19:57:01 +02:00 |
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bd299126c1
|
Fix tests
|
2022-05-20 19:22:56 +02:00 |
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e00e034497
|
Merge branch 'master' into add-python-api
|
2022-05-20 19:19:42 +02:00 |
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ec7201783f
|
Possibility to compute only values
|
2022-05-10 19:18:19 +02:00 |
|
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b2c5542031
|
Fixed bug in AO HPC
|
2022-05-06 11:30:21 +02:00 |
|
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d1e88ad475
|
Fixed efence compilation
|
2022-05-06 11:29:46 +02:00 |
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e54ec07e6b
|
warnings
|
2022-05-06 00:21:55 +02:00 |
|
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b70dd91db9
|
Fix bad style
|
2022-05-06 00:18:23 +02:00 |
|
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2ea9e50421
|
Fixed cppcheck
|
2022-05-06 00:15:40 +02:00 |
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922dbe8112
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2022-05-05 21:02:31 +02:00 |
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cc81057ff2
|
Renaming
|
2022-05-05 21:00:50 +02:00 |
|
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1889fed100
|
Fixed mo bug
|
2022-05-05 20:49:44 +02:00 |
|
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5a833cf3f0
|
Restored dgemm for AO to MO in doc version
|
2022-05-05 16:25:32 +02:00 |
|
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7fd6a7322a
|
Update local energy (size_max)
|
2022-05-04 17:47:06 +02:00 |
|
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4367d03353
|
Fix typos in function names
|
2022-05-02 16:37:15 +02:00 |
|
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5c5c13f5b3
|
Fix previous commit
|
2022-04-20 16:11:06 +02:00 |
|
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e995d81b7e
|
Add Fortran interfaces in MOs
|
2022-04-20 15:56:10 +02:00 |
|
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b60fc16601
|
Add Fortran interfaces in MOs
|
2022-04-20 15:55:59 +02:00 |
|
Aurelien Delval
|
ad531dddf9
|
Configure cuBLAS with --enable-gpu and clean code
|
2022-04-08 11:11:15 +02:00 |
|
Max Hoffer
|
9b806aa071
|
Merge branch 'gpu' into gpu
|
2022-04-08 10:43:42 +02:00 |
|
hoffer
|
d4f0ccee3b
|
Add cublas batch Dgemm
|
2022-04-08 10:44:48 +02:00 |
|
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07cc64bb31
|
Changed enable-cublas into with-cublas
|
2022-04-08 10:32:38 +02:00 |
|
hoffer
|
69b9e0fb89
|
Add cublas batched
|
2022-04-07 18:44:59 +02:00 |
|
Gianfranco Abrusci
|
4ee83a48d0
|
Merge branch 'gpu' into jastrow_hpc
|
2022-04-07 18:43:11 +02:00 |
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185c1c3cb7
|
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
Conflicts:
org/qmckl_jastrow.org
|
2022-04-07 17:07:41 +02:00 |
|
|
|
47d63aa9d3
|
Fix cublas
|
2022-04-07 17:02:36 +02:00 |
|
Gianfranco Abrusci
|
0a3f427ace
|
removed unused variable in doc and hpc of compute_factor_ee_deriv_e
|
2022-04-07 16:21:29 +02:00 |
|
Gianfranco Abrusci
|
61495786db
|
merged gpu with compute_factor_ee_deriv_e
|
2022-04-07 15:51:50 +02:00 |
|
Gianfranco Abrusci
|
12ccb09b86
|
test passed
|
2022-04-07 15:41:22 +02:00 |
|
Aurelien Delval
|
3cd30bc8f3
|
Fix OpenACC and OpenMP implementations
|
2022-04-07 13:57:20 +02:00 |
|
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a7fac59f04
|
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
|
2022-04-07 13:35:08 +02:00 |
|
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7dc02571e9
|
Fix build
|
2022-04-07 13:33:50 +02:00 |
|
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d1dc35eaa4
|
First working OpenMP version
|
2022-04-06 17:58:05 +02:00 |
|
Max Hoffer
|
7aad2a79a2
|
Merge branch 'gpu' into gpu
|
2022-04-06 17:17:16 +02:00 |
|
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|
aeec721774
|
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
|
2022-04-06 17:11:26 +02:00 |
|
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|
3ea90bc4a5
|
OpenMP
|
2022-04-06 17:11:21 +02:00 |
|
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|
9cef7048d3
|
Fix CI
|
2022-04-06 17:10:23 +02:00 |
|
hoffer
|
fe277b7a6e
|
Ok for openmp and Cublas
|
2022-04-06 17:04:00 +02:00 |
|
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88e8404b2a
|
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
|
2022-04-06 16:38:19 +02:00 |
|
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cc5f6914f6
|
Cleaning
|
2022-04-06 16:26:35 +02:00 |
|
hoffer
|
3b5221531c
|
Add openmp and cublas
|
2022-04-06 16:20:29 +02:00 |
|
Gianfranco Abrusci
|
e496667189
|
debugging factor_ee_deriv_e
|
2022-04-06 15:59:12 +02:00 |
|
Gianfranco Abrusci
|
ff6d2e17f2
|
Merge branch 'gpu' into jastrow_hpc
|
2022-04-06 14:13:24 +02:00 |
|
Gianfranco Abrusci
|
b79a23897d
|
qmckl_compute_een_rescaled_e_hpc (c version) working
|
2022-04-06 14:01:13 +02:00 |
|
|
|
0d5d14b8e4
|
Fix openacc
|
2022-04-06 11:51:36 +02:00 |
|
hoffer
|
39bcc569e0
|
Start implementing cublas
|
2022-04-06 11:16:17 +02:00 |
|
|
|
0966e1e2b1
|
Fix OpenACC
|
2022-04-06 10:42:00 +02:00 |
|
2323
|
72fad819bf
|
Fix flags
|
2022-04-06 10:03:56 +02:00 |
|
|
|
a3a1cc6428
|
Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu
|
2022-04-05 16:52:43 +02:00 |
|
|
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c3424216de
|
Fix info
|
2022-04-05 16:52:35 +02:00 |
|
Aurélien Delval
|
63c7f8ea72
|
Replace placeholder cuBLAS kernels with new C HPC implementation
|
2022-04-05 16:29:52 +02:00 |
|
Aurélien Delval
|
0ce0a93522
|
Fix preprocessor else and remove old cuBLAS interface
|
2022-04-05 14:37:57 +02:00 |
|
Aurélien Delval
|
eb71a752f5
|
Fixed naive GPU kernels and ignored variable issue
|
2022-04-05 14:28:35 +02:00 |
|
