Hi, ALL

If I run a NVT simulation of 50000 steps and would like to dump snapshots from 25001 steps,

how could I specify the commands in the script ? Thanks. Happy Holidays !

Hi, ALL

If I run a NVT simulation of 50000 steps and would like to dump snapshots from 25001 steps,

how could I specify the commands in the script ? Thanks. Happy Holidays !

Hi, ALL

`If I run a NVT simulation of 50000 steps and would like to dump`

snapshots from 25001 steps,

how could I specify the commands in the script ? Thanks. Happy Holidays !

define an equal style variable, say "nextstep"

that returns the *next* time step to write out

a dump and then use

"dump_modify <dump id> every v_nextstep"

to enable it.

axel.

After reading the relevant keywords, I am afraid that I need to rephrase my question.

The question is, I would like to record the snapshots starting from 25001 steps every

1000 steps in a 50000-step simulation. So, what I expect is snapshot.25001,

snapshot.251001, snapshot.252001, etc.

While variable_equal style can set a series of numbers under a certain rule, it maybe easier

to just run a continue job (or equivalently, split the job into two parts).

Thanks.

After reading the relevant keywords, I am afraid that I need to rephrase my

question.

The question is, I would like to record the snapshots starting from 25001

steps every

1000 steps in a 50000-step simulation. So, what I expect is snapshot.25001,

snapshot.251001, snapshot.252001, etc.While variable_equal style can set a series of numbers under a certain rule,

it maybe easier

to just run a continue job (or equivalently, split the job into two parts).

if you want dumps at steps that are not a modulus of

the time step number, then you have to use the variant

with the variable. however, in my personal opinion it is

irrelevant from the point of statistics, whether you have

time step 25000 or 25001 and so on in your dump.

axel.