comments 20240510
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- needed files or folders for start a job
(1). HTC_lib
(2). example/HTC_calculation_setup_folder #or optionally "HTC_calculation_setup_file"
(3). example/others
(4). example/psp
(5). example/psp
(6). example/structures
(7). example/vasp_files
Put all these folders into ${HTC_CWD} - if step 1 (KPOINTS optimization) and step 2 (cutoff energy optimization) are not needed
get into "HTC_calculation_setup_folder"
(1). delete step_1 and step_2 files
(2). set "step_3_str_opt_I" as "step_1_str_opt_I", "step_4_str_opt_II" as "step_2_str_opt_II"; et.al.
(3). add these lines to step_1 file
"""""""""""""""""""""""""""""""""""""""""""""""""""
job_query_command = qstat
job_killing_command = qdel
where_to_parse_queue_id = job_id
re_to_parse_queue_id = [0-9]+.venus01 #based on re.findall hpc: [0-9]+.venus01; nscc: [0-9]+.wlm01
queue_stdout_file_prefix = htc_demo.o
queue_stderr_file_prefix = htc_demo.e
vasp.out = out
max_running_job = 50
max_no_of_ready_jobs = 50
job_name = htc_demo
structure_folder = ${HTC_CWD}/structures
cal_folder = ${HTC_CWD}/cal_folder
"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
4. check state of jobs
(1). htc_job_status.json # or htc_job_status_folder
(2). ${HTC_CWD}/cal_folder/###/step_x_/. There are files like "ready", "manual", "__running", "done"et.al.
if "manual", there maybe error in input files. Check the log.txt to find the error.
5. if the job name is changed in the job submission file ("vasp_htc.pbs") , also change the job name in HTC_calculation_setup. ("running_job_not_in_queue" will arise if the job name is not will setted.)