From 9564945ff8d4c000603d7daffdc48a5a8930becf Mon Sep 17 00:00:00 2001 From: ouqi0711 Date: Fri, 26 Aug 2022 11:48:32 +0800 Subject: [PATCH 1/2] abacus-deepks demo added. --- .../water_single_lda2pbe_abacus/README.md | 105 ++ .../iter/H_ONCV_PBE-1.0.upf | 897 ++++++++++++ .../iter/H_gga_6au_60Ry_2s1p.orb | 471 +++++++ .../iter/O_ONCV_PBE-1.0.upf | 1224 +++++++++++++++++ .../iter/O_gga_6au_60Ry_2s2p1d.orb | 778 +++++++++++ .../water_single_lda2pbe_abacus/iter/jle.orb | 336 +++++ .../iter/machines.yaml | 25 + .../iter/machines_bohrium.yaml | 66 + .../iter/params.yaml | 62 + .../water_single_lda2pbe_abacus/iter/run.sh | 1 + .../iter/run_bohrium.sh | 2 + .../iter/scf_abacus.yaml | 38 + .../iter/scf_abacus_bohrium.yaml | 38 + .../iter/systems.yaml | 9 + .../systems/group.00/atom.npy | Bin 0 -> 28928 bytes .../systems/group.00/energy.npy | Bin 0 -> 2528 bytes .../systems/group.00/force.npy | Bin 0 -> 21728 bytes .../systems/group.01/atom.npy | Bin 0 -> 28928 bytes 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ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/params.yaml create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run.sh create mode 100755 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/systems.yaml create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.00/atom.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.00/energy.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.00/force.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.01/atom.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.01/energy.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.01/force.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.02/atom.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.02/energy.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.02/force.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.03/atom.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.03/energy.npy create mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/systems/group.03/force.npy diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md new file mode 100644 index 0000000..2bf06ed --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md @@ -0,0 +1,105 @@ +# Example for water (LDA to PBE) : using ABACUS in scf iteration + +This is an example on how to use `deepks` library to train a **LDA-to-PBE** model for water molecules, with SCF calculation done by **[ABACUS](https://github.com/deepmodeling/abacus-develop)**. + +The sub-folders are grouped as following: + +- `systems` contains atom data with PBE energy and force. +- `iter` contains input files used to train a self consistent model iteratively (DeePKS). + +## Running this example locally + +To train a self-consistant model with ABACUS, you can `cd iter` and run: + +`python -u -m deepks iterate machines.yaml params.yaml systems.yaml scf_abacus.yaml >> log.iter 2> err.iter` + +or directly + +`cd iter && bash run.sh` + +## Running this example with DPDispatcher + +If you want the jobs submitted to supercomputer platforms by **[DPDispatcher](https://github.com/deepmodeling/dpdispatcher)** , you need to set `dispatcher` as `"dpdispatcher"`and set `dpdispatcher_machine` and `dpdispatcher_resources` according to [DPDispatcher docs](https://dpdispatcher.readthedocs.io/) (see `machines_bohrium.yaml`). Remember to set the remote `abacus_path` (see `scf_abacus_bohrium.yaml`). Taking **[Bohrium](https://bohrium.dp.tech/)** as an example, `cd iter` and run: + +`python -u -m deepks iterate machines_bohrium.yaml params.yaml systems.yaml scf_abacus_bohrium.yaml >> log.iter 2> err.iter` + +or directly + +`cd iter && bash run.sh` + +## Prameters for ABACUS +ABACUS parameters are specified in `scf_abacus.yaml`. These parameters can be divided into 3 categories: + +- Paras for running ABACUS: + - `abacus_path`: the path of ABACUS binary executable file (ABACUS) + - `run_cmd`: command to run ABACUS, usually `mpirun` + +- Paras for `INPUT` file: + - `ntype`: number of atom types + - `nbands`: total number of bands to calculate + - `ecutwfc`: energy cutoff for plane wave functions + - `scf_thr`: the charge density error threshold between two sequential density from electronic iterations to judge convergence + - `scf_nmax`: max scf steps + - `dft_functional`: Exchange-Correlation functional, which can be 'lda', 'gga', 'pbe', etc + - `gamma_only`: 1 for gamma-point, 0 for multi-kpoints + - `cal_force`: set 1 to calculate force, default 0 + - `cal_stress`: set 1 to calculate stress, default 0 + +- Paras for `STRU` file: + - `orb_files`: paths of atom orbitals, a list of str with the order same as the order of atom types in `atoms.npy` + - `pp_files`: paths of pseudo potential files, a list of str with the order same as the order of atom types in `atoms.npy` + - `proj_file`: path of orbital file for descripor basis + - `lattice_constant`: spacial period, in Bohr + - `lattice_vector`: spacial period of x,y and z, in Bohr +tips: you can set different STRU parasmeters for each data group, by adding a `stru_abacus.yaml`in systems/group.xx. + +There are some other important parameters for using ABACUS in `params.yaml ` and `machines.yaml`: +- `use_abacus`: set `true` to calculate SCF by ABACUS, `false` for using PySCF +- `cpus_per_task`: how many cpu cores are used for calculating each frame in using ABACUS +- `sub_size`: how many frames are calculated simultaneously + +**Caution**: The meanings of `cpus_per_task` and `sub_size` when using ABACUS are kind of different to using PySCF, because ABACUS supports parallel calculation in **each single frame (configuration)** while PySCF not. Each frame's calculation is an "ABACUS task" with a unique workdir. + + +## Data units +`deepks` accept `.npy` data in following units: +Property | Unit +--- | :---: +Length | Bohr (Å if from xyz) +Energy | $E_h$ (Hartree) +Force | $E_h$/Bohr ($E_h$/Å if from xyz) + +In this example, each grouped folder contain an `atom.npy` that has shape `n_frames x n_atoms x 4` and the four elements correspond to the nuclear charge of the atom and its three spacial coordinates. +Other properties can be provided as separate files like `energy.npy` and `force.npy`. + + +## Train a model: DeePHF or DeePKS + +Set `n_iter = 0` to train a perturbative energy model, which is a pure machine learning task. Please see [DeePHF paper](https://arxiv.org/pdf/2005.00169.pdf) for a detailed explanation of the construction of the descriptors. + +After SCF calculation, the following result files will be saved in `iter.init/00.scf/data_train(test)` prepared to training: + +- descriptor (`dm_eig`) +- energy labels (`l_e_delta`) +- force labels (`l_f_delta`) , only when `cal_force = 1 ` + +Set `n_iter` to a positive integer to train a self consistent model, following the iterative approach described in [DeePKS paper](https://arxiv.org/pdf/2008.00167.pdf). In scf calculation , a trained model file `model.pth` will be loaded into ABACUS. And beside above result files, a `grad_vx` file will appear in `iter.xx/00.scf/data_train(test)` when force label is used in training. + + +## Explaination for output files + +### RECORD file + +For each iteration, each sub-step would correspond to a row in `RECORD` file, used to indicate which steps have finished. It would have three numbers. The first one correspond to the iteration number. The second one correspond to the sub-folder in the iteration and the third correspond to step in that folder. + +- (`X 0 0`): pre process of SCF, generate ABACUS work direcotry and input files in each group of `systems` +- (`X 0 1`): run SCF calculation with given model by ABACUS +- (`X 0 2`): concatenate and check the SCF result and print convergence and accuracy +- (`X 1 0`): train a new model using the old one as starting point +- (`X 1 1`): test the model on all data to see the pure fitting error + +### log file + +One can check `iter.*/00.scf/log.data` for stats of SCF results, `iter*/01.train/log.train` for training curve and `iter*/01.train/log.test` for model prediction of $E_\delta$ (e_delta). + + \ No newline at end of file diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/H_ONCV_PBE-1.0.upf b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/H_ONCV_PBE-1.0.upf new file mode 100644 index 0000000..f8b1ebb --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/H_ONCV_PBE-1.0.upf @@ -0,0 +1,897 @@ + + + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 + 0.1600 0.1700 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been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + [insert reference to paper here] + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29195 -0.88057 5 8 8.98916 + 1 1.47310 -0.33187 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.51851 + 1 2 1.53631 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 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-2.497208221092e-02 +-1.993299713613e-02 -1.490716328841e-02 -9.903722304457e-03 -4.931701771028e-03 +4.773444701199e-14 4.882628890872e-03 9.707589564902e-03 1.446645969794e-02 +1.915100382853e-02 diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml new file mode 100644 index 0000000..e415c3b --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml @@ -0,0 +1,25 @@ +# this is only part of input settings. +# should be used together with systems.yaml and params.yaml +scf_machine: + group_size: 125 + resources: + cpus_per_task: 1 + sub_size: 4 + dispatcher: + context: local + batch: shell # set to shell to run on local machine, you can also use `slurm` + +train_machine: + dispatcher: + context: local + batch: shell # same as above, use shell to run on local machine + remote_profile: null # use lazy local + python: "python" # use python in path + # resources are no longer needed, and the task will use gpu automatically if there is one + +# other settings (these are default, can be omitted) +cleanup: false # whether to delete slurm and err files +strict: true # do not allow undefined machine parameters + +#paras for abacus +use_abacus: true # use abacus in scf calculation \ No newline at end of file diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml new file mode 100644 index 0000000..57b2f88 --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml @@ -0,0 +1,66 @@ +# this is only part of input settings. +# should be used together with systems.yaml and params.yaml +scf_machine: + resources: + cpus_per_task: 4 + dispatcher: dpdispatcher + dpdispatcher_resources: + number_node: 1 + cpu_per_node: 8 + group_size: 125 + source_list: [/opt/intel/oneapi/setvars.sh] + sub_size: 1 + dpdispatcher_machine: + context_type: lebesguecontext + batch_type: lebesgue + local_root: ./ + remote_profile: + email: (your-account-email) + password: (your-passward) + program_id: (your-program-id) + input_data: + log_file: log.scf + err_file: err.scf + job_type: indicate + grouped: true + job_name: deepks-scf + disk_size: 100 + scass_type: c8_m8_cpu + platform: ali + image_name: abacus-workshop + on_demand: 0 +train_machine: + dispatcher: dpdispatcher + dpdispatcher_machine: + context_type: lebesguecontext + batch_type: lebesgue + local_root: ./ + remote_profile: + email: (your-account-email) + password: (your-passward) + program_id: (your-program-id) + input_data: + log_file: log.train + err_file: err.train + job_type: indicate + grouped: true + job_name: deepks-train + disk_size: 100 + scass_type: c8_m8_cpu + platform: ali + image_name: abacus-workshop + on_demand: 0 + dpdispatcher_resources: + number_node: 1 + cpu_per_node: 8 + group_size: 1 + source_list: [~/.bashrc] + python: "/usr/bin/python3" # use python in path + # resources are no longer needed, and the task will use gpu automatically if there is one + +# other settings (these are default, can be omitted) +cleanup: false # whether to delete slurm and err files +strict: true # do not allow undefined machine parameters + +#paras for abacus +use_abacus: true # use abacus in scf calculation diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/params.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/params.yaml new file mode 100644 index 0000000..9537817 --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/params.yaml @@ -0,0 +1,62 @@ +# this is only part of input settings. +# should be used together with systems.yaml and machines.yaml + +# number of iterations to do, can be set to zero for DeePHF training +n_iter: 2 + +# directory setting (these are default choices, can be omitted) +workdir: "." +share_folder: "share" # folder that stores all other settings + +# scf settings, set to false when n_iter = 0 to skip checking +scf_input: false + + +# train settings, set to false when n_iter = 0 to skip checking +train_input: + # model_args is ignored, since this is used as restart + data_args: + batch_size: 16 + group_batch: 1 + extra_label: true + conv_filter: true + conv_name: conv + preprocess_args: + preshift: false # restarting model already shifted. Will not recompute shift value + prescale: false # same as above + prefit_ridge: 1e1 + prefit_trainable: false + train_args: + decay_rate: 0.5 + decay_steps: 1000 + display_epoch: 100 + force_factor: 1 + n_epoch: 5000 + start_lr: 0.0001 + +# init settings, these are for DeePHF task +init_model: false # do not use existing model to restart from + +init_scf: True + +init_train: # parameters for nn training + model_args: + hidden_sizes: [100, 100, 100] # neurons in hidden layers + output_scale: 100 # the output will be divided by 100 before compare with label + use_resnet: true # skip connection + actv_fn: mygelu # same as gelu, support force calculation + data_args: + batch_size: 16 + group_batch: 1 # can collect multiple system in one batch + preprocess_args: + preshift: true # shift the descriptor by its mean + prescale: false # scale the descriptor by its variance (can cause convergence problem) + prefit_ridge: 1e1 # do a ridge regression as prefitting + prefit_trainable: false + train_args: + decay_rate: 0.96 # learning rate decay factor + decay_steps: 500 # decay the learning rate every this steps + display_epoch: 100 + n_epoch: 5000 + start_lr: 0.0003 + diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run.sh b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run.sh new file mode 100644 index 0000000..96bcd43 --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run.sh @@ -0,0 +1 @@ +nohup python -u -m deepks iterate machines.yaml params.yaml systems.yaml scf_abacus.yaml >> log.iter 2> err.iter & diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh new file mode 100755 index 0000000..206dfcd --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh @@ -0,0 +1,2 @@ +nohup python -u -m deepks iterate machines_bohrium.yaml params.yaml systems.yaml scf_abacus_bohrium.yaml >> log.iter 2> err.iter & +echo $! > PID diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml new file mode 100644 index 0000000..ad654e8 --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml @@ -0,0 +1,38 @@ +scf_abacus: + #INPUT args + ntype: 2 + nbands: 8 + ecutwfc: 50 + scf_thr: 1e-7 + scf_nmax: 50 + dft_functional: "lda" + gamma_only: 1 + cal_force: 1 + #STRU args ( Here are default STRU args, you can set for each group in ../systems/group.xx/stru_abacus.yaml ) + orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"] + pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"] + proj_file: ["jle.orb"] + deepks_descriptor_lmax: 2 + lattice_constant: 1 + lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]] + #cmd args + run_cmd : "mpirun" + abacus_path: "/usr/local/bin/abacus" +init_scf_abacus: + orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"] + pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"] + proj_file: ["jle.orb"] + ntype: 2 + nbands: 8 + ecutwfc: 50 + scf_thr: 1e-7 + scf_nmax: 50 + dft_functional: "lda" + gamma_only: 1 + cal_force: 0 + deepks_descriptor_lmax: 2 + lattice_constant: 1 + lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]] + #cmd args + run_cmd : "mpirun" + abacus_path: "/usr/local/bin/abacus" \ No newline at end of file diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml new file mode 100644 index 0000000..aa26119 --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml @@ -0,0 +1,38 @@ +scf_abacus: + #INPUT args + ntype: 2 + nbands: 8 + ecutwfc: 50 + scf_thr: 1e-7 + scf_nmax: 50 + dft_functional: "lda" + gamma_only: 1 + cal_force: 1 + #STRU args ( Here are default STRU args, you can set for each group in ../systems/group.xx/stru_abacus.yaml ) + orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"] + pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"] + proj_file: ["jle.orb"] + deepks_descriptor_lmax: 2 + lattice_constant: 1 + lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]] + #cmd args + run_cmd : "mpirun" + abacus_path: "/root/abacus-develop/build/abacus" +init_scf_abacus: + orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"] + pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"] + proj_file: ["jle.orb"] + ntype: 2 + nbands: 8 + ecutwfc: 50 + scf_thr: 1e-7 + scf_nmax: 50 + dft_functional: "lda" + gamma_only: 1 + cal_force: 0 + deepks_descriptor_lmax: 2 + lattice_constant: 1 + lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]] + #cmd args + run_cmd : "mpirun" + abacus_path: "/root/abacus-develop/build/abacus" diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/systems.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/systems.yaml new file mode 100644 index 0000000..068710d --- /dev/null +++ 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a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml @@ -7,7 +7,7 @@ scf_machine: dpdispatcher_resources: number_node: 1 cpu_per_node: 8 - group_size: 125 + group_size: 100 source_list: [/opt/intel/oneapi/setvars.sh] sub_size: 1 dpdispatcher_machine: @@ -46,7 +46,7 @@ train_machine: grouped: true job_name: deepks-train disk_size: 100 - scass_type: c8_m8_cpu + scass_type: c16_m32_cpu platform: ali image_name: abacus-workshop on_demand: 0 -- Gitee