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machines_FabSCEMa_user.yml
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machines_FabSCEMa_user.yml
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# This is the user personal configuration for job submission and execution for FabSCEMa plugin
# All given variable here will be override machine settings loaded from (a) FabSim3/deploy/machines.yml and (b) FabSim3/deploy/machines_user.yml
#
# Here, you can find some examples for pre-defined remote machines
# All env variable can be modified here and will overwrite setting in machines.yml and machines_user.yml
# -*- coding: utf-8 -*-
#
# This source file is part of the FabSim software toolkit, which is
# distributed under the BSD 3-Clause license.
# Please refer to LICENSE for detailed information regarding the licensing.
#
# This file contains FabSim definitions specific to FabSCEMa.
# authors:
# Kevin Bronik, Derek Groen, Maxime Vassaux,
# and Werner Müller
required_py_packages: &PY_PKG ["easyvvuq"]
default:
# example :
# exe_file: "app.py"
# exe_prefix: "python3"
# or
# exe_file: "app.sh"
# exe_prefix: "bash"
# this env variables will be used in case of env.script=generic_app
# exe_file should be located inside the target config_files folder
exe_file: ""
exe_prefix: ""
SCEMa_params:
SCEMa_input: "inputs.json"
sweep_dir_name: "SWEEP"
# possible inputs are: ["delete","ignore","warn_only"]
# 1- delete : delte the exist results folder
# 2- ignore : ignore the exist results folder
# 2- warn_only : warn user and keep the exist results folder
prevent_results_overwrite: "delete"
localhost:
# SCEMa_exec: "/home/kevin/Desktop/FSCEMA/SCEMa/dealammps"
SCEMa_exec: "/home/kevin/Desktop/SCEMa/dealammps"
# used core for executing lmp_serial on your local PC
SCEMa_params:
SCEMa_input: "inputs.json"
sweep_dir_name: "SWEEP"
cores: 8
eagle_hidalgo:
# location of lmp_serial on the remote machine
SCEMa_exec: "/home/kevin/Desktop/FSCEMA/SCEMa/dealammps"
cores: 1
# format days-hours:minutes:seconds
job_wall_time : "0-0:10:00"
partition_name: "fast"
fabric_dir: "FabMD_tests"
py_pkg: *PY_PKG
modules:
# list of modules to be loaded on remote machine
loaded: ["python/3.7.3", "openmpi/4.0.0_gcc620", "namd/2.12-verbs-smp", "lammps/15Apr2020", "gromacs/2018_mpi", "amber/16"]
# list of modules to be unloaded on remote machine
unloaded: ["python"]
eagle_vecma:
# location of lmp_serial on the remote machine
SCEMa_exec: "/home/kevin/Desktop/FSCEMA/SCEMa/dealammps"
cores: 28
# format days-hours:minutes:seconds
job_wall_time : "0-0:10:00"
partition_name: "fast"
modules:
# list of modules to be loaded on remote machine
loaded: ["openmpi/4.0.0_gcc620", "lammps/15Apr2020", "gromacs/2018_mpi", "namd", "amber"]
# list of modules to be unloaded on remote machine
unloaded: ["python"]
cirrus:
# location of lmp_serial on the remote machine
SCEMa_exec: "/lustre/home/ec190/kbronik/WORKING/SCEMa/build/dealammps"
SCEMa_params:
SCEMa_input: "inputs.json"
sweep_dir_name: "SWEEP"
modules:
# list of modules to be loaded on remote machine
loaded: [ "anaconda/python3"]
archer2:
# location of lmp_serial on the remote machine
SCEMa_exec: "/mnt/lustre/a2fs-work2/work/e723/e723/kevinb/SCEMa/build/dealammps"
SCEMa_params:
SCEMa_input: "inputs.json"
sweep_dir_name: "SWEEP"
# run_command_SCEMa: "srun --nodes=1 --ntasks=1 --oversubscribe --mem=1500M" <----- dask
run_command_SCEMa: "srun --nodes=1 --ntasks=1 --exclusive --oversubscribe --mem=5500M"
#run_command_SCEMa: "srun --nodes=1 --ntasks=1 --distribution=block:block --hint=nomultithread"
ohm:
# location of lmp_serial on the remote machine
SCEMa_exec: "/Users/kevinbronik/build/dealammps"
cores: 2
# list of modules to be loaded on remote machine
# loaded: [ "lammps/13Apr17/intel-2017", "gromacs/2018/intel-2017", "fftw/2.1.5/intel-2015-update2", "namd/2.12/intel-2018-update3" ]
Kathleen:
# location of lmp_serial on the remote machine
SCEMa_exec: "/home/kevin/Desktop/FSCEMA/SCEMa/dealammps"
cores: 28
modules:
# list of modules to be loaded on remote machine
loaded: [ "python/3.7.4", "lammps/16Mar18/userintel/intel-2018", "gromacs/2018/intel-2017", "fftw/2.1.5/intel-2015-update2", "namd/2.12/intel-2018-update3" ]