From c8232d50b38673125533d4de7336cd7a8bb75145 Mon Sep 17 00:00:00 2001 From: ouqi0711 Date: Wed, 26 Oct 2022 12:51:38 +0800 Subject: [PATCH] update deepks examples --- .../H2O-deepks-pw/H_ONCV_PBE-1.0.upf | 897 ------------ .../H2O-deepks-pw/H_gga_8au_60Ry_2s1p.orb | 621 --------- ABACUS-DeePKS/H2O-deepks-pw/INPUTs | 8 - .../H2O-deepks-pw/O_ONCV_PBE-1.0.upf | 1224 ----------------- .../H2O-deepks-pw/O_gga_7au_60Ry_2s2p1d.orb | 903 ------------ ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat | 48 - ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/INPUT | 17 +- ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/KPT | 0 ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/STRU | 0 .../descriptor.dat.bak | 0 .../{H2O-deepks-pw => pw_H2O}/logout.bak | 0 ABACUS-DeePKS/pw_H2O/run.sh | 7 + .../water_single_lda2pbe_abacus/README.md | 7 +- .../iter/machines.yaml | 4 +- ...ohrium.yaml => machines_dpdispatcher.yaml} | 18 +- .../iter/run_bohrium.sh | 2 - .../iter/run_dpdispatcher.sh | 2 + .../iter/scf_abacus.yaml | 8 +- .../iter/scf_abacus_bohrium.yaml | 38 - 19 files changed, 38 insertions(+), 3766 deletions(-) delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/H_gga_8au_60Ry_2s1p.orb delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/INPUTs delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/O_gga_7au_60Ry_2s2p1d.orb delete mode 100644 ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat rename ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/INPUT (62%) rename ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/KPT (100%) rename ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/STRU (100%) rename ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/descriptor.dat.bak (100%) rename ABACUS-DeePKS/{H2O-deepks-pw => pw_H2O}/logout.bak (100%) create mode 100755 ABACUS-DeePKS/pw_H2O/run.sh rename ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/{machines_bohrium.yaml => machines_dpdispatcher.yaml} (83%) delete mode 100755 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh create mode 100755 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_dpdispatcher.sh delete mode 100644 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml diff --git a/ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf b/ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf deleted file mode 100644 index f8b1ebb..0000000 --- a/ABACUS-DeePKS/H2O-deepks-pw/H_ONCV_PBE-1.0.upf +++ /dev/null @@ -1,897 +0,0 @@ - - - - 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 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 - 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1.402884747950e-03 9.765475531969e-04 6.358782201147e-04 3.785767743619e-04 - 1.983765869872e-04 8.519893699498e-05 2.556086363756e-05 3.217573100688e-06 - 0.000000000000e+00 \ No newline at end of file diff --git a/ABACUS-DeePKS/H2O-deepks-pw/INPUTs b/ABACUS-DeePKS/H2O-deepks-pw/INPUTs deleted file mode 100644 index 44ca6c0..0000000 --- a/ABACUS-DeePKS/H2O-deepks-pw/INPUTs +++ /dev/null @@ -1,8 +0,0 @@ -INPUT_ORBITAL_INFORMATION - -1 // smooth or not -0.1 // smearing_sigma -20 // energy cutoff for spherical bessel functions(Ry) -2 // cutoff of wavefunctions(a.u.) -1.0e-12 // tolerence - diff --git a/ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf b/ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf deleted file mode 100644 index 7e7db6d..0000000 --- a/ABACUS-DeePKS/H2O-deepks-pw/O_ONCV_PBE-1.0.upf +++ /dev/null @@ -1,1224 +0,0 @@ - - - - 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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0.00153789 0.000798237 0.000364279 0.000169084 0.405463 0.774783 3.17103 -0.320238 0.401018 0.416599 0.14597 0.167703 0.171042 0.0557152 0.0694168 -0.0828051 0.0175949 0.0286645 0.0360523 0.0056741 0.0115018 0.0162086 0.00148592 -0.00484878 0.00673434 0.00040785 0.00193997 0.00298168 9.45225e-05 0.000774866 0.00111817 -4.80692e-05 0.000284433 0.00046522 3.31228e-05 9.92706e-05 0.000144674 2.49332e-05 3.36781e-05 -6.29598e-05 3.55959e-06 3.76563e-06 9.19828e-06 1.86463e-05 0.000495479 0.0158654 0.0164122 -0.131167 1.21854e-06 0.000498166 0.0170361 0.0182622 0.0229838 2.37349e-06 9.79136e-05 -0.0136992 0.0149038 0.0194728 1.80217e-06 5.19709e-05 0.00925381 0.0100169 0.0128096 -1.06341e-06 2.84027e-05 0.00556941 0.00600754 0.00883919 7.26986e-07 1.36759e-05 0.00323978 -0.00348365 0.00503592 3.53711e-07 8.26414e-06 0.0018024 0.00181919 0.00317192 2.11246e-07 -4.17861e-06 0.000941667 0.00095985 0.00160115 8.42441e-08 2.41634e-06 0.000409661 0.000474298 -0.000895715 3.5565e-08 1.34604e-06 0.000179148 0.000214292 0.000381697 8.8433e-09 7.5638e-07 -6.30949e-05 9.13342e-05 0.000190989 1.63448e-09 4.21859e-07 2.09944e-05 2.95453e-05 5.76515e-05 -2.52811e-11 1.59956e-08 9.63818e-08 1.87631e-07 3.57585e-06 -H atom_index 2 n_descriptor 117 -8.58629 1.64279 0.333321 0.131436 0.0468976 0.0222956 0.0113884 0.00582681 -0.00319229 0.00153173 0.000789979 0.000365163 0.000168024 0.428327 0.774951 3.22546 -0.323387 0.400148 0.416881 0.146513 0.167956 0.171337 0.055514 0.0696468 -0.084421 0.017907 0.0288043 0.0363163 0.0057377 0.0115866 0.0166051 0.00156437 -0.0048947 0.00681812 0.000422159 0.0019657 0.00307941 0.000100246 0.00078749 0.00113914 -4.58591e-05 0.00029052 0.000486945 2.9619e-05 0.000101678 0.000148827 2.33115e-05 3.48065e-05 -6.73526e-05 3.39956e-06 3.69115e-06 9.03414e-06 1.10973e-05 0.000561533 0.0158827 0.0160544 -0.10203 6.96469e-07 0.000543107 0.0165868 0.0179468 0.0209534 1.26938e-06 9.31636e-05 -0.0134988 0.0147624 0.0188412 3.49364e-07 5.21841e-05 0.00908559 0.00980599 0.0124494 -4.8741e-07 2.80017e-05 0.00548797 0.00595887 0.00872226 1.47042e-07 1.40112e-05 0.00319001 -0.00341412 0.00497452 1.55652e-07 8.11539e-06 0.00178868 0.00181172 0.00315219 4.1026e-08 -4.25747e-06 0.000928262 0.000949085 0.00159341 4.33366e-08 2.31115e-06 0.000414829 0.000471228 -0.000894336 6.82658e-09 1.32567e-06 0.000177523 0.00021326 0.000381831 8.50005e-09 6.9477e-07 -6.49545e-05 9.12906e-05 0.000191355 1.17968e-09 4.23974e-07 2.02826e-05 2.98077e-05 5.78414e-05 -1.08748e-09 1.83654e-08 6.91167e-08 2.28524e-07 2.85146e-06 -O atom_index 1 n_descriptor 117 -8.39927 1.74924 0.320158 0.112639 0.0233291 0.00835168 0.00230151 0.0010965 -0.000685832 0.000358311 0.000283113 0.000141987 0.000102514 0.382931 0.785038 3.18816 -0.325464 0.403513 0.435225 0.17871 0.182868 0.186876 0.081024 0.0943096 -0.0978905 0.0362042 0.0431748 0.0474245 0.0161162 0.0227891 0.0232373 0.00758905 -0.0103734 0.0116325 0.00351414 0.00558713 0.00573454 0.00161866 0.00241805 0.00274659 -0.000718772 0.00125817 0.00128576 0.000294225 0.000473332 0.000545205 0.000127139 0.00025082 -0.000258046 1.45077e-05 2.71564e-05 2.99321e-05 5.9403e-06 0.000288006 0.000502287 0.000630795 -0.184366 1.39968e-06 0.000332439 0.000510098 0.000734575 0.00738666 1.21917e-06 0.000269666 -0.000294478 0.000627856 0.00317448 8.51215e-07 0.000146432 0.000184091 0.000469511 0.000989314 -5.24365e-07 8.09823e-05 0.000142 0.000310221 0.000470881 2.93804e-07 4.30581e-05 8.14991e-05 -0.000204871 0.000233799 1.7751e-07 2.40895e-05 6.00404e-05 0.0001152 0.000138208 9.21282e-08 -1.2903e-05 3.32158e-05 6.96494e-05 8.43918e-05 5.36017e-08 7.13565e-06 2.17522e-05 3.78762e-05 -5.14935e-05 2.54311e-08 3.67034e-06 1.15774e-05 2.31958e-05 2.95982e-05 1.37544e-08 1.98643e-06 -6.89745e-06 1.34907e-05 1.75484e-05 5.01753e-09 8.71328e-07 3.17905e-06 8.07677e-06 8.7924e-06 -3.33246e-11 5.102e-09 4.27705e-08 5.0544e-08 4.80027e-06 diff --git a/ABACUS-DeePKS/H2O-deepks-pw/INPUT b/ABACUS-DeePKS/pw_H2O/INPUT similarity index 62% rename from ABACUS-DeePKS/H2O-deepks-pw/INPUT rename to ABACUS-DeePKS/pw_H2O/INPUT index e167aa7..f6cbadf 100644 --- a/ABACUS-DeePKS/H2O-deepks-pw/INPUT +++ b/ABACUS-DeePKS/pw_H2O/INPUT @@ -1,13 +1,15 @@ INPUT_PARAMETERS #Parameters (1.General) suffix abacus -calculation scf +pseudo_dir ../../../tests/PP_ORB +orbital_dir ../../../tests/PP_ORB +calculation gen_bessel ntype 2 nbands 6 symmetry 0 #Parameters (2.Iteration) -ecutwfc 50 +ecutwfc 100 scf_thr 1e-8 scf_nmax 50 @@ -17,13 +19,14 @@ gamma_only 1 #Parameters (4.Smearing) smearing_method gaussian -smearing_sigma 0.02 +smearing_sigma 0.1 #Parameters (5.Mixing) mixing_type pulay mixing_beta 0.4 -#Parameters (6.File) -out_band 0 -deepks_out_labels 1 -deepks_descriptor_lmax 2 +#Parameters (6. Bessel function) +bessel_lmax 2 +bessel_rcut 5 +bessel_tol 1.0e-12 + diff --git a/ABACUS-DeePKS/H2O-deepks-pw/KPT b/ABACUS-DeePKS/pw_H2O/KPT similarity index 100% rename from ABACUS-DeePKS/H2O-deepks-pw/KPT rename to ABACUS-DeePKS/pw_H2O/KPT diff --git a/ABACUS-DeePKS/H2O-deepks-pw/STRU b/ABACUS-DeePKS/pw_H2O/STRU similarity index 100% rename from ABACUS-DeePKS/H2O-deepks-pw/STRU rename to ABACUS-DeePKS/pw_H2O/STRU diff --git a/ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat.bak b/ABACUS-DeePKS/pw_H2O/descriptor.dat.bak similarity index 100% rename from ABACUS-DeePKS/H2O-deepks-pw/descriptor.dat.bak rename to ABACUS-DeePKS/pw_H2O/descriptor.dat.bak diff --git a/ABACUS-DeePKS/H2O-deepks-pw/logout.bak b/ABACUS-DeePKS/pw_H2O/logout.bak similarity index 100% rename from ABACUS-DeePKS/H2O-deepks-pw/logout.bak rename to ABACUS-DeePKS/pw_H2O/logout.bak diff --git a/ABACUS-DeePKS/pw_H2O/run.sh b/ABACUS-DeePKS/pw_H2O/run.sh new file mode 100755 index 0000000..03942af --- /dev/null +++ b/ABACUS-DeePKS/pw_H2O/run.sh @@ -0,0 +1,7 @@ +#!/bin/bash + +ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV) +ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV) +ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV) + +OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf.output diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md index 2bf06ed..594d0b8 100644 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/README.md @@ -51,21 +51,22 @@ ABACUS parameters are specified in `scf_abacus.yaml`. These parameters can be di - `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 + - `coord_type`: type of the coordinates, Cartesian or Direct 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 +- `task_per_node`: 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. +**Caution**: The meanings of `task_per_node` 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) +Length | Bohr, Å, or fractional coordinates Energy | $E_h$ (Hartree) Force | $E_h$/Bohr ($E_h$/Å if from xyz) diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml index e415c3b..b036b65 100644 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines.yaml @@ -3,7 +3,7 @@ scf_machine: group_size: 125 resources: - cpus_per_task: 1 + task_per_node: 1 sub_size: 4 dispatcher: context: local @@ -22,4 +22,4 @@ 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 +use_abacus: true # use abacus in scf calculation diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml similarity index 83% rename from ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml rename to ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml index 1be8f40..53c7cc1 100644 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_bohrium.yaml +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml @@ -2,12 +2,12 @@ # should be used together with systems.yaml and params.yaml scf_machine: resources: - cpus_per_task: 4 + task_per_node: 4 dispatcher: dpdispatcher dpdispatcher_resources: number_node: 1 cpu_per_node: 8 - group_size: 100 + group_size: 125 source_list: [/opt/intel/oneapi/setvars.sh] sub_size: 1 dpdispatcher_machine: @@ -15,9 +15,9 @@ scf_machine: batch_type: lebesgue local_root: ./ remote_profile: - email: (your-account-email) - password: (your-passward) - program_id: (your-program-id) + email: {your-bohrium-email} + password: {your-bohrium-password} + program_id: {your-bohrium-program-id} input_data: log_file: log.scf err_file: err.scf @@ -36,9 +36,9 @@ train_machine: batch_type: lebesgue local_root: ./ remote_profile: - email: (your-account-email) - password: (your-passward) - program_id: (your-program-id) + email: {your-bohrium-email} + password: {your-bohrium-password} + program_id: {your-bohrium-program-id} input_data: log_file: log.train err_file: err.train @@ -46,7 +46,7 @@ train_machine: grouped: true job_name: deepks-train disk_size: 100 - scass_type: c16_m32_cpu + scass_type: c8_m8_cpu platform: ali image_name: abacus-workshop on_demand: 0 diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh deleted file mode 100755 index 206dfcd..0000000 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_bohrium.sh +++ /dev/null @@ -1,2 +0,0 @@ -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/run_dpdispatcher.sh b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_dpdispatcher.sh new file mode 100755 index 0000000..0a6693b --- /dev/null +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/run_dpdispatcher.sh @@ -0,0 +1,2 @@ +nohup python -u -m deepks iterate machines_dpdispatcher.yaml params.yaml systems.yaml scf_abacus.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 index ad654e8..e046ea7 100644 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml +++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml @@ -12,12 +12,12 @@ 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"] - deepks_descriptor_lmax: 2 lattice_constant: 1 lattice_vector: [[28, 0, 0], [0, 28, 0], [0, 0, 28]] + coord_type: "Cartesian" #cmd args run_cmd : "mpirun" - abacus_path: "/usr/local/bin/abacus" + 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"] @@ -30,9 +30,9 @@ init_scf_abacus: 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]] + coord_type: "Cartesian" #cmd args run_cmd : "mpirun" - abacus_path: "/usr/local/bin/abacus" \ No newline at end of file + abacus_path: "/root/abacus-develop/build/abacus" 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 deleted file mode 100644 index aa26119..0000000 --- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus_bohrium.yaml +++ /dev/null @@ -1,38 +0,0 @@ -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" -- Gitee