Hi,
I suggest you to check your groupfile and to make sure the referred file is in the correct path.
Regards,
Vinícius Wilian D Cruzeiro
PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States
Voice: +1(352)846-1633
________________________________
From: RITUPARNA ROY <ritup176122023.iitg.ac.in>
Sent: Monday, June 25, 2018 11:43:52 AM
To: AMBER Mailing List
Subject: Re: [AMBER] Problem regarding running independent parallel simulations in AMBER14 using -rem<#>
I removed the -rem flag, but i am getting the following error.
Error opening unit 5: File "equilibrate.mdin.007" is missing or unreadable
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
The error file is attached.
________________________________
From: Cruzeiro,Vinicius Wilian D <vwcruzeiro.ufl.edu>
Sent: 25 June 2018 20:31:14
To: AMBER Mailing List
Subject: Re: [AMBER] Problem regarding running independent parallel simulations in AMBER14 using -rem<#>
Hi,
In order to don't perform replica exchange attempts, just remove the -rem flag and don't state the numexchg variable inside your mdin files.
Best,
Vinícius Wilian D Cruzeiro
PhD Candidate
Department of Chemistry, Physical Chemistry Division
University of Florida, United States
Voice: +1(352)846-1633
________________________________
From: RITUPARNA ROY <ritup176122023.iitg.ac.in>
Sent: Monday, June 25, 2018 10:56:07 AM
To: AMBER Mailing List
Subject: [AMBER] Problem regarding running independent parallel simulations in AMBER14 using -rem<#>
Hi,
The value 0 in flag -rem <#> is allowed in AMBER12, but not in AMBER14. So, how to run multiple independent parallel simulation using Multisander in AMBER14 for equilibration?
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Received on Mon Jun 25 2018 - 09:00:02 PDT
