Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Topics - rebacoo

Pages: [1]
1
General Questions and Answers / error in mpiexec.hydra
« on: September 14, 2023, 12:51 »
Dear QuantumWise staff:
  Recently, i've installed the QuantumATK-2022.03 in Rocky linux8.8 system, i find the parallel computation cannot be performed (PS: Single-core computation is ok. i mean: atkpython ***.py > ***.log& ) . when i use mpiexec.hydra, it doen;t work. the error message is as follows:
********************************
[atk@cluster ~]$ mpiexec.hydra -np 4 atkpython A5AO2-opt.py
===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 64882 RUNNING AT cluster
=   EXIT CODE: 11
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
   Intel(R) MPI Library troubleshooting guide:
      https://software.intel.com/node/561764
===================================================================================
***************************
How to deal with this question? thank you very much

2
Dear QuantumATK staff:
      i want to calculate the IV of MoS2 FET device using IVCharacteristics object. however, the FET is hard to converge at certain gate voltage. So, i want to  use the initial state object to provide a better starting guess. For example, the FET is converged in 0.1V gate voltage, i want to use the initial state of 0.1V gate to calculate 0.5V gate voltage. However, the script doesn't seem to work.
Here is the script (the corresponding parameters are omiteed. PS:  ATK version is QuantumATK2022 ), :
**************************
# -*- coding: utf-8 -*-
# -------------------------------------------------------------
# Two-probe Configuration
# -------------------------------------------------------------
# -------------------------------------------------------------
# Left Electrode
# -------------------------------------------------------------
...
# -------------------------------------------------------------
# Right Electrode
# -------------------------------------------------------------
....
# -------------------------------------------------------------
# Central Region
# -------------------------------------------------------------
....
# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
.....
#----------------------------------------
# Numerical Accuracy Settings
#----------------------------------------
....
#----------------------------------------
# Poisson Solver Settings
#----------------------------------------
......
#----------------------------------------
# Contour Integral Settings
#----------------------------------------
.....
#----------------------------------------
# Electrode Calculators
#----------------------------------------
......
#----------------------------------------
# Device Calculator
#----------------------------------------
......
# -------------------------------------------------------------
# Initial State
# -------------------------------------------------------------
old_calculation = nlread('Device_MoS2-gate0.1.hdf5', DeviceConfiguration)[0]

device_configuration.setCalculator(
    calculator,
    initial_state=old_calculation,
   )

# -------------------------------------------------------------
# IV Characteristics
# -------------------------------------------------------------

# Gate-source voltages
gate_source_voltages = numpy.linspace(0.5, 0.5, 1)*Volt

# Drain-source voltages
drain_source_voltages = numpy.linspace(0.65, 0.65, 1)*Volt

# File name
filename = 'Device_MoS2-gate.hdf5'

iv_characteristics = IVCharacteristics(
    configuration=device_configuration,
    filename=filename,
    object_id='Device_MoS2-gate_IV_',
    gate_regions=[0, 1],
    gate_source_voltages=gate_source_voltages,
    drain_source_voltages=drain_source_voltages,
    energies=numpy.linspace(-2, 2, 401)*eV,
    kpoints=kpoint_grid,
    self_energy_calculator=RecursionSelfEnergy(),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    log_filename_prefix='Device_MoS2-gate_IV_',
    number_of_processes_per_task=None,
    enforce_zero_transmission_in_band_gap=False,
    source_electrode=Left
)
iv_characteristics.update()
**********************************************************
Is there something wrong with this script? how to modify?  is there any other plan?  Thank you

Pages: [1]