[AMBER] Thermodynamic integration and segmentation fault

From: Khabiri, Morteza <khabiri.med.umich.edu>
Date: Mon, 31 Aug 2015 13:40:15 +0000

Dear amber user

I am doing ti, pmemd.mpi, amber14, cpu version with the following procedure:
1- minimization, 1000 cycle
2- equllibratin, to increase temp for 20ps.
3- ti calculation.

Ti stopped after 1ps with segmentation fault. The out put seems fine. I checked it with ntpr=1. It is fine also.

Any idea what could cause the problem.


Electronic Mail is not secure, may not be read every day, and should not be used for urgent or sensitive issues

AMBER mailing list
Received on Mon Aug 31 2015 - 07:00:03 PDT
Custom Search