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ALFF: Active Learning

Run the main ALFF active learning process.

alff_al PARAM.yaml MACHINE.yaml
  • PARAM.yaml: The parameters of the generator.
  • MACHINE.yaml: The settings of the machines running the generator's subprocesses.

al

An example run:

-------------------------------- ALFF --------------------------------
    Version:  0.1.dev409+g177de1d
       Path:  C:/conda/envs/py13/Lib/site-packages/alff
---------------------------- Dependencies ----------------------------
       numpy  1.26.4       C:/conda/envs/py13/Lib/site-packages/numpy
       scipy  1.14.1       C:/conda/envs/py13/Lib/site-packages/scipy
         ase  3.23.1b1     C:/conda/envs/py13/Lib/site-packages/ase
      thutil  0.1.dev122   C:/conda/envs/py13/Lib/site-packages/thutil
     phonopy  2.29.1       C:/conda/envs/py13/Lib/site-packages/phonopy
----------------------- Author: C.Thang Nguyen -----------------------
----------------- Contact: http://thang.eu.org/email -----------------

                             ___    __    ____________
                            /   |  / /   / ____/ ____/
                           / /| | / /   / /_  / /_
                          / ___ |/ /___/ __/ / __/
                         /_/  |_/_____/_/   /_/

alff-INFO: START ACTIVE LEARNING
alff-INFO: ======================= iter_000000 ========================
alff-INFO: ------------- iter_00000 stage_00: pre_train ---------------
alff-INFO: Collecting data files
alff-INFO: Split dataset
alff-INFO: Prepare training args
alff-INFO: Prepare train tasks
alff-INFO: ------------- iter_00000 stage_01: run_train ---------------
alff-INFO: Trainning ML models... be patient
               Remote host: server_1
               Remote path: /uwork/user01/work/w24_alff_job
               Dispatch info: log/2025Jan09_035212_dispatch.log
alff-INFO: Running chunk 1 / 1 (4 of 4 jobs).
alff-INFO: --------------- iter_00000 stage_02: post_train ------------
alff-INFO: --------------- iter_00000 stage_03: pre_md ----------------
alff-INFO: Prepare MD args
alff-INFO: --------------- iter_00000 stage_04: run_md ----------------
alff-INFO: Running jobs on the remote machine... be patient
               Remote host: server_2
               Remote path: /home1/p001cao/work/w24_tachyon_almd
               Dispatch info: log/2025Jan09_035212_dispatch.log
alff-INFO: Running chunk 1 / 1 (20 of 20 jobs).
alff-INFO: --------------- iter_00000 stage_05: post_md ---------------
alff-INFO: --------------- iter_00000 stage_06: pre_dft ---------------
alff-INFO: Prepare DFT tasks
alff-INFO: --------------- iter_00000 stage_07: run_dft ---------------
alff-INFO: Running jobs on the remote machine... be patient
               Remote host: server_3
               Remote path: /home1/p001cao/work/w24_tachyon_aldft
               Dispatch info: log/2025Jan09_035212_dispatch.log
alff-INFO: Running chunk 1 / 2 (100 of 185 jobs).
alff-INFO: Running chunk 2 / 2 (85 of 85 jobs). Time left 0:13
alff-INFO: -------------- iter_00000 stage_08: post_dft ---------------
alff-INFO: Collect data on the path: iter_00000/03_data
alff-INFO: ======================== iter_00001 ========================
...