Author Topic: MPIDU_Complete_posted_with_error(1710)  (Read 69 times)

0 Members and 1 Guest are viewing this topic.

Offline Jyotirmoy Deb

  • Regular ATK user
  • **
  • Posts: 32
  • Country: in
  • Reputation: 0
    • View Profile
MPIDU_Complete_posted_with_error(1710)
« on: September 2, 2021, 10:20 »
During Raman calculation I am getting "MPIDU_Complete_posted_with_error(1710)" this error. How to overcome this?

Offline Anders Blom

  • QuantumATK Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 4999
  • Country: dk
  • Reputation: 85
    • View Profile
    • QuantumATK at Synopsys
Re: MPIDU_Complete_posted_with_error(1710)
« Reply #1 on: September 15, 2021, 20:55 »
I suspect it simply runs out of memory, primarily because the automatic setting for repetitions for the DynamicalMatrix returns 5x5x3, and you end up with each calculation for the displacements having 5*5*3*12=900 atoms.

For a 2D material you only need 1 repetition in the C direction, but your system has a slightly too small vacuum spacing in the Z axis. So you can either increase this vacuum to 20 Å or so (and check in the Scripter or log file that it now correctly detects 5x5x1 repetitions), or just set the repetitions explicitly to 5x5x1 instead (300 atoms, big difference!).
« Last Edit: September 15, 2021, 20:57 by Anders Blom »