Recent changes
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25 January 2025
24 January 2025
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15:32 | VASPml library 3 changes history −29 [Singraber (3×)] | |||
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15:32 (cur | prev) −10 Singraber talk contribs (→Restrictions) | ||||
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08:33 (cur | prev) −10 Singraber talk contribs | ||||
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08:33 (cur | prev) −9 Singraber talk contribs (→Supported features) | ||||
| 15:00 | Installing VASP.6.X.X diffhist +185 Singraber talk contribs | ||||
| 13:34 | Known issues diffhist +569 Hampel talk contribs | ||||
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N 13:31 | Construction:ML NCSHMEM 9 changes history +880 [Karsai (9×)] | |||
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13:31 (cur | prev) +18 Karsai talk contribs | ||||
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13:24 (cur | prev) +9 Karsai talk contribs | ||||
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13:23 (cur | prev) +9 Karsai talk contribs | ||||
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13:22 (cur | prev) 0 Karsai talk contribs | ||||
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13:20 (cur | prev) +1 Karsai talk contribs | ||||
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13:20 (cur | prev) +4 Karsai talk contribs | ||||
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13:19 (cur | prev) +302 Karsai talk contribs | ||||
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13:08 (cur | prev) +8 Karsai talk contribs | ||||
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13:07 (cur | prev) +529 Karsai talk contribs (Created page with "{{TAGDEF|ML_NCSHMEM|[integer]|-1 }} Description: {{TAG|ML_NCSHMEM}} determines the number of compute cores sharing the memory in MPI in machine-learning force fields. ---- By default when compiled with -Duse_shmem all cores within a node share memory. To disable share memory set NCSHMEM=1. == Related tags and articles == Shared memory, {{TAG|ML_LMLFF}} {{sc|ML_NCSHMEM|Examples|Examples that use this tag}} ---- Category:INCAR tagCategory:Machine-learned for...") | |||
| 13:22 | Deletion log Karsai talk contribs deleted page Construction:Memory requirement for machine-learned force fields (content was: "The machine learning code is parallelized using MPI. It is most efficient if scaLAPACK is used since storing (and working on) large matrices, in particular the design matrix, will then be distributed over the MPI ranks. However, a LAPACK-only version exists as well. In the latter case, only a few matrices are stored in a distributed fashion, so due to the high memory demand, the...", and the only contributor was "Karsai" (talk)) | ||||
| 13:19 | Machine learning force field calculations: Basics diffhist +33 Singraber talk contribs | ||||
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10:47 | ML LIB 3 changes history −219 [Singraber (3×)] | |||
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10:47 (cur | prev) +8 Singraber talk contribs | ||||
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08:35 (cur | prev) −60 Singraber talk contribs | ||||
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08:34 (cur | prev) −167 Singraber talk contribs | ||||
| 09:22 | Changelog diffhist +26 Vaspmaster talk contribs | ||||
| 08:37 | Category:Machine-learned force fields diffhist +52 Singraber talk contribs (→How to) | ||||
| 08:36 | Running machine-learned force fields in LAMMPS diffhist −9 Singraber talk contribs | ||||
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08:36 | (Move log) [Singraber (4×)] | |||
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08:36 Singraber talk contribs moved page Construction:Running machine-learned force fields in LAMMPS to Running machine-learned force fields in LAMMPS | ||||
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08:35 Singraber talk contribs moved page Construction:VASPML LAMMPS Interface to Construction:Running machine-learned force fields in LAMMPS | ||||
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08:34 Singraber talk contribs moved page Construction:ML LIB to ML LIB | ||||
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08:33 Singraber talk contribs moved page Construction:VASPml library to VASPml library | ||||
| 07:58 | Construction:VASPml library diffhist +53 Singraber talk contribs | ||||
| 07:57 | Construction:VASPML LAMMPS Interface diffhist +71 Singraber talk contribs | ||||
| 07:55 | Construction:ML LIB diffhist +502 Singraber talk contribs | ||||
23 January 2025
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23:07 | Construction:VASPML LAMMPS Interface 4 changes history −330 [Singraber (4×)] | |||
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23:07 (cur | prev) +2,975 Singraber talk contribs | ||||
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20:44 (cur | prev) +789 Singraber talk contribs | ||||
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15:39 (cur | prev) −7 Singraber talk contribs | ||||
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15:35 (cur | prev) −4,087 Singraber talk contribs | ||||
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15:07 | Construction:VASPml library 3 changes history +2,382 [Singraber (3×)] | |||
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15:07 (cur | prev) +915 Singraber talk contribs | ||||
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10:13 (cur | prev) +757 Singraber talk contribs | ||||
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09:36 (cur | prev) +710 Singraber talk contribs | ||||
| 14:45 | Electron-phonon potential from supercells diffhist +278 Mani talk contribs (→Finite displacements in the supercell) | ||||
| 14:41 | Category:Electron-phonon interactions diffhist +308 Mani talk contribs (Add workflow figure and add more details to text) | ||||
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14:28 | (Upload log) [Mani (2×)] | |||
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14:28 Mani talk contribs uploaded File:Elphon-workflow.png (Depicts two different workflows for the perturbative electron-phonon code.) | ||||
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14:14 Mani talk contribs uploaded File:Elphon-workflow.pdf (Depicts two different workflows for the perturbative electron-phonon code.) | ||||
22 January 2025
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15:43 | Construction:VASPml library 4 changes history −2,460 [Singraber (4×)] | |||
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15:43 (cur | prev) +168 Singraber talk contribs | ||||
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15:37 (cur | prev) +94 Singraber talk contribs (→Build instructions) | ||||
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15:23 (cur | prev) +884 Singraber talk contribs | ||||
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14:53 (cur | prev) −3,606 Singraber talk contribs | ||||
| N 13:08 | Vaspelph.h5 diffhist +1,956 Mani talk contribs (Create page) | ||||
| m 12:58 | KPOINTS ELPH diffhist −1 Mani talk contribs | ||||
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N 11:35 | Construction:ML LIB 2 changes history +724 [Singraber (2×)] | |||
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11:35 (cur | prev) +44 Singraber talk contribs | ||||
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11:28 (cur | prev) +680 Singraber talk contribs (Created page with "{{DISPLAYTITLE:ML_LIB}} {{TAGDEF|ML_LIB|[logical]}} {{DEF|ML_LIB|.TRUE.|if compiled with VASPml library |.FALSE.|else}} Description: {{TAG|ML_LIB}} enables/disables the use of the VASPml C++ library for machine-learning features. {{Available|6.5.0}} ---- ==First section== == Related tags and articles== {{TAG|ML_LMLFF}}, {{TAG|ML_MODE}} {{sc|ML_LIB|Examples|Examples that use this tag}} == References == <references/> ---- Contents <!-- Link to cat...") | |||
| 10:42 | Electron-phonon potential from supercells diffhist 0 Mani talk contribs (Fix sign in matrix element) | ||||