Re: Number of QM Atoms Error

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Fri Apr 26 2019 - 18:18:04 CDT

This error seems to be tied to having live solvent on. Are too many solvent molecules being swapped in a given step maybe?

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

________________________________
From: owner-namd-l_at_ks.uiuc.edu <owner-namd-l_at_ks.uiuc.edu> on behalf of McGuire, Kelly <mcg05004_at_byui.edu>
Sent: Wednesday, April 24, 2019 5:19 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: Number of QM Atoms Error

Has anyone seen this error before:

ERROR: The number of QM atoms received (202) is different than expected: 205
FATAL ERROR: Problems broadcasting QM atoms.: No such file or directory

I have seen this twice now. Once during minimization and the other during annealing...I have live solvent turned on with a frequency of 50. Looks like 3 QM atoms moved out of the QM region?

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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