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Re: [lammps-users] ERROR: Fix ave/time compute does not calculate a vector (../fix_ave_time.cpp:168)
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Re: [lammps-users] ERROR: Fix ave/time compute does not calculate a vector (../fix_ave_time.cpp:168)


From: Navdeep Singh <navdeep79@...24...>
Date: Sun, 3 Sep 2017 13:11:20 -0500

To me, it seems mode should be scalar not vector.

Best Regards,
Navdeep Singh


On Sun, Sep 3, 2017 at 4:38 AM, Mostafa Valadkhani
<mostafa.v68@...24...> wrote:
> Hi
> I'm using lammps to compute thermal conductivity  using a very long script
> due to my geometry but theconsiderable part of script is as :
>
> .
> .
> .
> fix             M M nve
> fix             TH Hot nvt temp 300.0 330.0 0.1 mtk yes
> fix             TC Cold nvt temp 300.0 270.0 0.1 mtk yes
>
> compute         T1 1 temp/profile 1 1 1 z 50 out bin
> compute         T2 2 temp/profile 1 1 1 z 50 out bin
> compute         T3 3 temp/profile 1 1 1 z 50 out bin
> compute         T4 4 temp/profile 1 1 1 z 50 out bin
> compute         T5 5 temp/profile 1 1 1 z 50 out bin
> fix             T all ave/time 1 19000 20000 c_T1 c_T2 c_T3 c_T4 c_T5 mode
> vector file temp
>
> .
> .
> .
>
>
> but it ends with the error:
>
>
> ERROR: Fix ave/time compute does not calculate a vector
> (../fix_ave_time.cpp:168)
> Last command: fix             T all ave/time 1 19000 20000 c_T1 c_T2 c_T3
> c_T4 c_T5 mode vector file temp
>
> can you help me?
>
> Bests,
>
>
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