diff --git a/abacus-dpks-dpgen/H_ONCV_PBE-1.0.upf b/abacus-dpks-dpgen/H_ONCV_PBE-1.0.upf new file mode 100644 index 0000000000000000000000000000000000000000..f8b1ebb63c87d413e9291f7c0b9fd8707f9c8256 --- /dev/null +++ b/abacus-dpks-dpgen/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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1.000000e-07 +scf_nmax 100 + +basis_type lcao +dft_functional lda +gamma_only 1 + +mixing_type pulay +mixing_beta 0.400000 +smearing_method gaussian +smearing_sigma 0.020000 + +cal_force 1 +cal_stress 1 + +md_type 0 +md_nstep 10 +md_tfirst 10 +md_dt 1 +chg_extrap second-order + +deepks_scf 1 +deepks_bandgap 0 +deepks_model model.ptg diff --git a/abacus-dpks-dpgen/INPUT.rlx b/abacus-dpks-dpgen/INPUT.rlx new file mode 100644 index 0000000000000000000000000000000000000000..d151cc27a50ee3f87a280f0f20c797d15ce4044b --- /dev/null +++ b/abacus-dpks-dpgen/INPUT.rlx @@ -0,0 +1,25 @@ +INPUT_PARAMETERS +calculation relax +ntype 2 +nbands 8 + +ecutwfc 50.000000 +scf_thr 1.000000e-07 +scf_nmax 50 + +basis_type lcao +dft_functional lda +gamma_only 1 + +mixing_type pulay +mixing_beta 0.400000 +smearing_method gaussian +smearing_sigma 0.020000 + +relax_nmax 100 +force_thr_ev 0.02 +stress_thr 0.5 + +deepks_scf 1 +deepks_bandgap 0 +deepks_model model.ptg diff --git a/abacus-dpks-dpgen/KPT b/abacus-dpks-dpgen/KPT new file mode 100644 index 0000000000000000000000000000000000000000..c289c0158aae156b859e94d68a89c8fc3741b1be --- /dev/null +++ b/abacus-dpks-dpgen/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 diff --git a/abacus-dpks-dpgen/O_ONCV_PBE-1.0.upf b/abacus-dpks-dpgen/O_ONCV_PBE-1.0.upf new file mode 100644 index 0000000000000000000000000000000000000000..7e7db6d66f69ceb7e960ade73fd5d8885fb5ffb8 --- /dev/null +++ b/abacus-dpks-dpgen/O_ONCV_PBE-1.0.upf @@ -0,0 +1,1224 @@ + + + + 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 + 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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Files are needed to run ABACUS: + - structure file: STRU + - pseudopotential files: H_ONCV_PBE-1.0.upf, O_ONCV_PBE-1.0.upf + - numerical orbital files: H_gga_6au_60Ry_2s1p.orb, O_gga_6au_60Ry_2s2p1d.orb + - abacus INPUT: INPUT.md, INPUT.rlx + - abacus KPT: KPT + - DeepKS related: jle.orb, model.ptg + 2. Files are needed to run DP-GEN: + - parameter setting for `init_bulk`: init.json + - parameter setting for `run`: run_param.json + - parameter setting for machine: machine.json + +To run this example, you need to modify the `machine.json` file, +and fill in the values of `email`, `password`, and `program_id`. +Be noticed, there are 3 palces that need to be modified for each +key. Then you can execute the bash script 'run.sh' to run the example. + diff --git a/abacus-dpks-dpgen/STRU b/abacus-dpks-dpgen/STRU new file mode 100644 index 0000000000000000000000000000000000000000..f649f35c5ce47955dd8500d1120eb4230f13a14a --- /dev/null +++ b/abacus-dpks-dpgen/STRU @@ -0,0 +1,31 @@ +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.0.upf +O 1.00 O_ONCV_PBE-1.0.upf + +LATTICE_CONSTANT +1 + +LATTICE_VECTORS +28 0 0 +0 28 0 +0 0 28 + +ATOMIC_POSITIONS +Cartesian + +H +0.0 +2 +-7.356630073377 1.707819477768 5.851375127279 0 0 0 +-8.315809397290 -0.230736998458 4.235868438293 0 0 0 +O +0.0 +1 +-8.820276468984 0.556117645521 5.787060818012 0 0 0 + +NUMERICAL_ORBITAL +H_gga_6au_60Ry_2s1p.orb +O_gga_6au_60Ry_2s2p1d.orb + +NUMERICAL_DESCRIPTOR +jle.orb diff --git a/abacus-dpks-dpgen/init.json b/abacus-dpks-dpgen/init.json new file mode 100644 index 0000000000000000000000000000000000000000..ca7f2a011b291e89d3e56d21d7c7701526c896a4 --- /dev/null +++ b/abacus-dpks-dpgen/init.json @@ -0,0 +1,27 @@ +{ + "init_fp_style": "ABACUS", + "stages": [1,2,3,4], + "cell_type": "fcc", + "latt": 4.04, + "super_cell": [1,1,1], + "elements": ["H","O"], + "atom_masses": [1.0079,15.9994], + "from_poscar": true, + "from_poscar_path": "./STRU", + "potcars": ["H_ONCV_PBE-1.0.upf","O_ONCV_PBE-1.0.upf"], + "orb_files": ["H_gga_6au_60Ry_2s1p.orb","O_gga_6au_60Ry_2s2p1d.orb"], + "relax_incar": "./INPUT.rlx", + "relax_kpt": "./KPT", + "md_incar": "./INPUT.md", + "md_kpt": "./KPT", + "dpks_model": "model.ptg", + "dpks_descriptor": "jle.orb", + "md_nstep": 10, + "scale": [1.00], + "skip_relax": false, + "pert_numb": 2, + "pert_box": 0, + "pert_atom": 0.005, + "coll_ndata": 5000, + "_comment": "that's all" +} diff --git a/abacus-dpks-dpgen/jle.orb b/abacus-dpks-dpgen/jle.orb new file mode 100644 index 0000000000000000000000000000000000000000..6fecaa8b6846050e2ef2109adccd3748f1f1c3ed --- /dev/null +++ b/abacus-dpks-dpgen/jle.orb @@ -0,0 +1,336 @@ +--------------------------------------------------------------------------- +Energy Cutoff(Ry) 20 +Radius Cutoff(a.u.) 2 +Lmax 2 +Number of Sorbitals--> 2 +Number of Porbitals--> 2 +Number of Dorbitals--> 2 +--------------------------------------------------------------------------- +SUMMARY END + +Mesh 205 +dr 0.01 + Type L N + 0 0 0 +1.000000000000e+00 9.999588771557e-01 9.998355147105e-01 9.996299309272e-01 +9.993421562398e-01 9.989722332485e-01 9.985202167122e-01 9.979861735385e-01 +9.973701827725e-01 9.966723355824e-01 9.958927352436e-01 9.950314971204e-01 +9.940887486459e-01 9.930646292992e-01 9.919592905814e-01 9.907728959881e-01 +9.895056209813e-01 9.881576529582e-01 9.867291912182e-01 9.852204469278e-01 +9.836316430835e-01 9.819630144724e-01 9.802148076310e-01 9.783872808018e-01 +9.764807038877e-01 9.744953584044e-01 9.724315374315e-01 9.702895455599e-01 +9.680696988392e-01 9.657723247216e-01 9.633977620041e-01 9.609463607696e-01 +9.584184823246e-01 9.558144991363e-01 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"The password to sign in Bohrium", + "program_id": program_id, + "input_data":{ + "api_version":2, + "job_type": "indicate", + "log_file": "00*/train.log", + "grouped":true, + "job_name": "train", + "disk_size": 100, + "scass_type":"c8_m32_1 * NVIDIA V100", + "platform": "ali", + "image_name":"LBG_DeePMD-kit_2.1.0_v1", + "on_demand":0 + } + } + }, + "resources": { + "number_node":1, + "local_root":"./", + "cpu_per_node": 4, + "gpu_per_node": 1, + "queue_name": "GPU", + "group_size": 1 + } + }], + "model_devi": + [{ + "command": "lmp -i input.lammps -v restart 0", + "machine": { + "batch_type": "DpCloudServer", + "context_type": "DpCloudServerContext", + "local_root" : "./", + "remote_profile":{ + "email": "Your Email to sign in Bohrium", + "password": "The password to sign in Bohrium", + "program_id": program_id, + "input_data":{ + "api_version":2, + "job_type": "indicate", + "log_file": "*/model_devi.log", + "grouped":true, + "job_name": "model_devi", + "disk_size": 200, + "scass_type":"c8_m32_1 * NVIDIA V100", + "platform": "ali", + "image_name":"LBG_DeePMD-kit_2.1.0_v1", + "on_demand":0 + } + } + }, + "resources": { + "number_node": 1, + "local_root":"./", + "cpu_per_node": 4, + "gpu_per_node": 1, + "queue_name": "GPU", + "group_size": 100 + } + }], + "fp": + [{ + "command": "OMP_NUM_THREADS=1 mpirun -n 8 abacus", + "machine": { + "batch_type": "Lebesgue", + "context_type": "LebesgueContext", + "local_root" : "./", + "remote_profile":{ + "email": "Your Email to sign in Bohrium", + "password": "The password to sign in Bohrium", + "program_id": program_id, + "keep_backup":true, + "input_data":{ + "job_type": "indicate", + "log_file": "task*/fp.log", + "grouped":true, + "job_name": "abacus", + "disk_size": 200, + "checkpoint_files": "sync_files", + "checkpoint_time":30, + "scass_type":"c16_m32_cpu", + "platform": "ali", + "image_name":"abacus-workshop", + "on_demand":0} + } + }, + "resources": { + "group_size": 1, + "local_root":"./", + "source_list": ["/opt/intel/oneapi/setvars.sh"] + } + } + ] +} + diff --git a/abacus-dpks-dpgen/model.ptg b/abacus-dpks-dpgen/model.ptg new file mode 100644 index 0000000000000000000000000000000000000000..e249ac474f81e03ffd5d88622d28375262fcb541 Binary files /dev/null and b/abacus-dpks-dpgen/model.ptg differ diff --git a/abacus-dpks-dpgen/run.sh b/abacus-dpks-dpgen/run.sh new file mode 100644 index 0000000000000000000000000000000000000000..eb06822c43ec9b3f76846fdc4fac40e458b36bbf --- /dev/null +++ b/abacus-dpks-dpgen/run.sh @@ -0,0 +1,4 @@ +#!/bin/bash + +dpgen init_bulk init.json machine.json +dpgen run run_param.json machine.json diff --git a/abacus-dpks-dpgen/run_param.json b/abacus-dpks-dpgen/run_param.json new file mode 100644 index 0000000000000000000000000000000000000000..42866cbeb3c0206916f5cb84e792acdf9cb69230 --- /dev/null +++ b/abacus-dpks-dpgen/run_param.json @@ -0,0 +1,117 @@ +{ + "type_map": [ + "H","O" + ], + "mass_map": [ + 1.0079,15.9994 + ], + "init_data_prefix": "./", + "init_data_sys": [ + "STRU.01x01x01/02.md/sys-0002-0001/deepmd/" + ], + "sys_format":"abacus/stru", + "sys_configs_prefix": "./", + "sys_configs": [ + [ + "STRU.01x01x01/01.scale_pert/sys-0002-0001/scale*/00000*/STRU" + ] + ], + "_comment": " that's all ", + "numb_models": 4, + "default_training_param": { + "model": { + "type_map": [ + "H","O" + ], + "descriptor": { + "type": "se_a", + "sel": [ + 16, + 4 + ], + "rcut_smth": 0.5, + "rcut": 5.0, + "neuron": [ + 120, + 120, + 120 + ], + "resnet_dt": true, + "axis_neuron": 12, + "seed": 1 + }, + "fitting_net": { + "neuron": [ + 25, + 50, + 100 + ], + "resnet_dt": false, + "seed": 1 + } + }, + "learning_rate": { + "type": "exp", + "start_lr": 0.001, + "decay_steps": 100 + }, + "loss": { + "start_pref_e": 0.02, + "limit_pref_e": 2, + "start_pref_f": 1000, + "limit_pref_f": 1, + "start_pref_v": 0.0, + "limit_pref_v": 0.0 + }, + "training": { + "stop_batch": 20000, + "disp_file": "lcurve.out", + "disp_freq": 1000, + "numb_test": 4, + "save_freq": 1000, + "save_ckpt": "model.ckpt", + "disp_training": true, + "time_training": true, + "profiling": false, + "profiling_file": "timeline.json", + "_comment": "that's all" + } + }, + "model_devi_dt": 0.002, + "model_devi_skip": 0, + "model_devi_f_trust_lo": 0.05, + "model_devi_f_trust_hi": 0.15, + "model_devi_clean_traj": true, + "model_devi_jobs": [ + { "sys_idx": [0], "temps": [100], "press": [1.0], "trj_freq": 10,"nsteps": 300, "ensemble": "nvt", "_idx": "00"}, + { "sys_idx": [0], "temps": [100, 300], "press": [1.0, 100.0], "trj_freq": 10,"nsteps": 300, "ensemble": "nvt", "_idx": "01"} + + ], + "fp_style": "abacus", + "shuffle_poscar": false, + "fp_task_max": 20, + "fp_task_min": 5, + "fp_pp_path": "./", + "fp_pp_files": ["H_ONCV_PBE-1.0.upf","O_ONCV_PBE-1.0.upf"], + "fp_orb_files": ["H_gga_6au_60Ry_2s1p.orb","O_gga_6au_60Ry_2s2p1d.orb"], + "fp_dpks_descriptor": "jle.orb", + "user_fp_params":{ + "calculation" : "scf", + "ntype" : 2, + "nbands" : 8, + "ecutwfc" : 50.000000, + "scf_thr" : 1.000000e-07, + "scf_nmax" : 50, + "basis_type" : "lcao", + "dft_functional" : "lda", + "gamma_only" : 1, + "mixing_type" : "pulay", + "mixing_beta" : 0.400000, + "smearing_method" : "gaussian", + "smearing_sigma" : 0.020000, + "deepks_scf" : 1, + "deepks_bandgap" : 0, + "deepks_model" : "model.ptg", + "cal_force" : 1 + } +}