
***************************************************************
*                 Welcome to use GPUMD                        *
*     (Graphics Processing Units Molecular Dynamics)          *
*                    Version 3.3.1                            *
*              This is the gpumd executable                   *
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Compiling options:
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DEBUG is off: Use different PRNG seeds for different runs.
This version can only be used with an NEP potential.

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GPU information:
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Device id:               0
Device name:             NVIDIA GeForce RTX 3090
Compute capability:      8.6
Amount of global memory: 23.6995 GB
Number of SMs:           82

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Run simulation for '.'.
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Started initializing positions and related parameters.
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Number of atoms is 20000.
Maximum number of neighbors is 200.
Initial cutoff for neighbor list is 7 A.
Use orthogonal box.
Do not specify initial velocities here.
Have no grouping method.
Box lengths are
    Lx =     2.3163200000e+02 A
    Ly =     3.3433200000e+02 A
    Lz =     2.3749300000e+01 A
Use periodic boundary conditions along x.
Use periodic boundary conditions along y.
Use     free boundary conditions along z.
There are 3 atom types.
    12000 atoms of type 0.
    4000 atoms of type 1.
    4000 atoms of type 2.
Build the initial neighbor list with cutoff 7 A and size 200.
    calculated maximum number of neighbors for one atom in the system = 39

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Finished initializing positions and related parameters.
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Started executing the commands in run.in.
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Use the NEP3 potential with 3 atom types.
    type 0 (Se with Z = 34).
    type 1 (In with Z = 49).
    type 2 (Ge with Z = 32).
    radial cutoff = 8 A.
    angular cutoff = 4 A.
    n_max_radial = 6.
    n_max_angular = 4.
    basis_size_radial = 10.
    basis_size_angular = 8.
    l_max_3body = 4.
    l_max_4body = 2.
    l_max_5body = 0.
    ANN = 32-50-1.
    number of neural network parameters = 1701.
    number of descriptor parameters = 1098.
    total number of parameters = 2799
    applies to atoms [0, 20000) from type 0 to type 2.
Use NPT ensemble for this run.
    choose the SCR method.
    initial temperature is 0.1 K.
    final temperature is 0.1 K.
    tau_T is 100 time_step.
    pressure_xx is 0 GPa.
    pressure_yy is 0 GPa.
    pressure_zz is 0 GPa.
    modulus_xx is 100 GPa.
    modulus_yy is 100 GPa.
    modulus_zz is 100 GPa.
    tau_p is 1000 time_step.

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Warning: Starting from GPUMD-v3.3.1, we change to use the Voigt
         nonation for pressure and modulus components.
         Previously they are ordered as: xx yy zz xy xz yz
         Now they are ordered as: xx yy zz yz xz xy
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Time step for this run is 0.5 fs.
Run 1000000 steps.
    100000 steps completed.
    200000 steps completed.
    300000 steps completed.
    400000 steps completed.
    500000 steps completed.
    600000 steps completed.
    700000 steps completed.
    800000 steps completed.
    900000 steps completed.
    1000000 steps completed.

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Number of neighbor list updates for this run = 2.
    Calculated maximum number of neighbors for this run = 61.
    The 'MN' parameter you set in xyz.in = 200.
    You can consider increasing/decreasing 'MN' based on the information above.
Time used for this run = 1229.91 second.
Speed of this run = 1.62614e+07 atom*step/second.
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Use NPT ensemble for this run.
    choose the SCR method.
    initial temperature is 0.1 K.
    final temperature is 0.1 K.
    tau_T is 100 time_step.
    pressure_xx is 0 GPa.
    pressure_yy is 0 GPa.
    pressure_zz is 0 GPa.
    modulus_xx is 100 GPa.
    modulus_yy is 100 GPa.
    modulus_zz is 100 GPa.
    tau_p is 1000 time_step.

---------------------------------------------------------------
Warning: Starting from GPUMD-v3.3.1, we change to use the Voigt
         nonation for pressure and modulus components.
         Previously they are ordered as: xx yy zz xy xz yz
         Now they are ordered as: xx yy zz yz xz xy
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Time step for this run is 0.5 fs.
Deform the box.
    strain rate is 6.4e-06 A / step.
    apply strain in x direction.
Dump thermo every 10000 steps.

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Warning: Starting from GPUMD-v3.3.1, off-diagonal pressure
         components are added to thermo.out.
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Dump position.
    every 50000 steps.
Run 10000000 steps.
    1000000 steps completed.
    2000000 steps completed.
    3000000 steps completed.
    4000000 steps completed.
    5000000 steps completed.
    6000000 steps completed.
    7000000 steps completed.
    8000000 steps completed.
    9000000 steps completed.
    10000000 steps completed.

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Number of neighbor list updates for this run = 7204.
    Calculated maximum number of neighbors for this run = 125.
    The 'MN' parameter you set in xyz.in = 200.
    You can consider increasing/decreasing 'MN' based on the information above.
Time used for this run = 15514.5 second.
Speed of this run = 1.28911e+07 atom*step/second.
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Finished executing the commands in run.in.
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Time used for '.' = 16744.480000 s.
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Finished running GPUMD.
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