On 4/18/20 5:38 AM, Mijiddorj B wrote:
Dear Justin,
Thank you very much for your reply. I see. However, I have one more
question. Is it caused by usage of -noappend or other reasons?
No, it's because of the power failure likely causing an issue on the
filesystem or with your file directly.
-Justin
Best regards,
Mijiddorj
---------------------------------------------------------
Message: 1
Date: Fri, 17 Apr 2020 11:51:25 -0400
From: Justin Lemkul <[email protected]>
To: [email protected]
Subject: Re: [gmx-users] Failed to find GROMACS magic number in trr
frame header
Message-ID: <[email protected]>
Content-Type: text/plain; charset=utf-8; format=flowed
On 4/17/20 10:13 AM, Mijiddorj B wrote:
Dear GMX users,
Hello, I performed MD simulation using gromacs 2018.7v. During this
simulation, the calculation was stopped because of the electric cut.
Then,
I continued the simulation using "gmx mdrun with -noappend" in order to
get
separate trajectory for the safety of data. After that, I would like to
concatenate the trr files.
However, I received following error message.
How, can I concatenate these trajectories.
**********************************************
Program: gmx trjcat, version 2018.7
Source file: src/gromacs/fileio/trrio.cpp (line 114)
Fatal error:
Failed to find GROMACS magic number in trr frame header, so this is not a
trr
file!
For more information and tips for troubleshooting, please check the
GROMACS
website at http://www.gromacs.org/Documentation/Errors
************************************************
Your file is corrupted and you will have to run that portion of the
simulation again.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
[email protected] | (540) 231-3129
http://www.thelemkullab.com
==================================================
--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
[email protected] | (540) 231-3129
http://www.thelemkullab.com
==================================================
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