Re: colavrs ABF restart not matching

From: Kasra Fattah (
Date: Tue Dec 10 2013 - 12:02:53 CST

Giacomo, I'll try it and report it back, it may take a while as it was
happening after 5ns, I've turned the ABF off and I'll let you know as soon
as I get the results.


On Tue, Dec 10, 2013 at 11:40 AM, Giacomo Fiorin

> Hello Kasra, if you disable ABF and run two unbiased MD simulations from
> the same restart file, and run for a few million MD steps, do you ever see
> the exact same trajectory between the two files?
> Giacomo
> On Tue, Dec 10, 2013 at 12:30 PM, Kasra Fattah <>wrote:
>> Hi all,
>> I'm doing an ABF simulation, I ran the system for a few nanoseconds and
>> then I tried to continue that simulation with the respective restart files
>> from the initial simulation, (I'm using colvars as a library in LAMMPS)
>> I launched two exactly the same simulations based on the config file and
>> restart files and also number of processors, but the trend between two
>> continuations starts to deviate after some time! Shouldn't I expect exactly
>> the same trends between these two runs? or is there any randomness in
>> effect somewhere?
>> I'd really appreciate it if you clarify this to me.
>> Cheers,
>> Kasra.

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