QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: bubble on April 12, 2015, 17:23

Title: The Error
Post by: bubble on April 12, 2015, 17:23

Hi,
When I do a NEB calculation, the log file indicates that there is a mistake "Attempting to use an MPI routine before initializing MPICH". However, for other calculations, such as band structure calculation, the ATK runs OK (Please note that there only one CPU in the computer, it has 4 cores).
My OS is 64-Win7. Please tell me why.
Thank you!

Title: Re: The Error
Post by: Umberto Martinez on April 13, 2015, 13:47

Inetresting error. can you please provide information about the VNL/ATK installation you have so that we can investigate the issue?
From Help menu check About Virtual Nanolab and copy and paste here.