# �γt�‫��׭‬Ъk�p��T�A���ɲv��LAMMPS�}��

# �ĥ�metal���t�Ρ]�O��G��qeV�F��‫ס‬GA�F�ɶ��Gps�^
units metal

# �w�q�X�ӰѼ�
variable T equal 60 # �ū60 ‫ ׭׭‬K
variable A equal 5.4 # ����`�Ƥj���� 5.4 A
variable DT equal 0.01 # �n�(B�� 10 fs
variable POWER equal 0.05 # �P��y��3���\�v 0.05 eV/ps

# ��l�Ƨ��СB�ը�ơB�t�‫��׵‬ƾ�
lattice fcc ${A} # �T�A��㦳���ߤߥ赲�c
region BOX block 0 20 0 4 0 4 # �@�@�� 20*4*4*4=1280 ��l
create_box 1 BOX # ��y�@�Ӳ��l
create_atoms 1 box # �A‫׭ ׭‬
� l�
mass 1 40 # ��q�N�O��l�q
pair_style lj/cut 10.0 # LJ �ժ��I�_�b�|��10 A(�I�_�b�|�N��O�o�b�|
�~���@�ΤO�N���⬰�s)
pair_coeff * * 1.032e-2 3.405 # epsilon �M sigma
velocity all create ${T} 12345 # �‫ھڷ‬ū ‫�ת‬l�Ƴt��

# �bNVT�Y��U������t
fix NVT all nvt temp ${T} ${T} 1 # Nose-Hoover ��D
timestep ${DT} # �]�m�n�(B��
thermo_style custom step temp press # �s�L�blog�ɤ���X�ū ‫ש‬M#�j���‫ܤ‬ƪ����thermo_style
custom�O�P�@�ӫ�O
thermo 1000 # 1000 �B��X�@��

# �‫ھڥ‬H�W�]�m�]�Y�z�B�A�‫��ت‬O�Ϩt�ιF���O�ǥ��źA
run 20000 # �] 20000 �B

# �w�q��]heat source�^�M��‫]ס‬heat sink�^

region SOURCE block 0 1 INF INF INF INF # �� 1��block�O�‫� �׭׭‬r
Ʀ �OXYZ�W�U�b
region SINK block 10 11 INF INF INF INF # ��11��block�O��‫�׭׭‬Ʀr�OXYZ�W�U�b

# �b��`�J��q�A�b��‫׭‬ɥX��q�A�Ϩt�ιF��D����í�A
unfix NVT # �M�����e�� NVT �Y��
fix NVE all nve # ���W NVE �Y��
fix HEAT_IN all ehex 1 ${POWER} region SOURCE # �`�J��q
fix HEAT_OUT all ehex 1 -${POWER} region SINK # �ɥX��q
# �i�Nehex����heat�C�ϥΫe��
�q�u�����o��n�C

# �p����l���ū� ��
compute KE all ke/atom # �p����l�ʯ�
variable KB equal 8.625e-5 # �z���ұ`�ơAeV/K(variable�O���L�w�q�o�Ӧr�N���Ʀr)
variable TEMP atom c_KE/1.5/${KB} # ���l�ū�

# �U����өR�O�O�p�X�_�ӭp���ū ‫]ס‬block temperatures�^���C

# ����w�q�@�ӭp��A�N��t�bx��V�����,�1/0.05=20��A
# �M��p��C�Ӷ�ū ‫��ת‬ɶ������A�N���G�O�����C
compute BLOCKS all chunk/atom bin/1d x lower 0.05 units reduced
fix T_PROFILE all ave/chunk 10 1000 10000 BLOCKS v_TEMP file temp.txt

# �b�I�[��y�����p�U�]�Y�z�B
run 100000