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# MD simulation of Ar thermal conductivity
# Initialization
unitslj
dimension3
newtonon
boundaryppp
atom_styleatomic
neighbor0.3bin
neigh_modifycheckyes
latticefcc0.844
regionboxblock -44-44-44units lattice
create_box1box
create_atoms1box
regionup1blockINF INFINF INF-0.5-0.25units lattice
regionup2blockINF INFINF INF0.50.75units lattice
regionupunion 2 up1 up2
regiondown1blockINF INFINF INF-3.5-3.25units lattice
regiondown2blockINF INFINF INF3.53.75units lattice
regiondown union 2 down1 down2
mass11.0
velocityallcreate0.71 458127641 mom yesrot yes dist gaussian units box
# Tersoff potential *********************************************** **********
pair_stylelj/cut 2.8
pair_coeff111.01.0#LJ parameters for Ar-Ar
fixtemp alltemp/berendsen 0.71 0.71 0.0466
fixnveallnve
computekeallke/atom
variabletemp atomc_ke/(1.5*1.0)
fixtemp_profileallave/spatial1100000100000zlower0.25v_tempfiletemp.profileunitslatt
ice
computeup_tempalltemp/region up
computedown_tempalltemp/region down
variabledelta_tempequalc_up_temp-c_down_temp
fixdelta_outallave/time1100000100000v_delta_tempfiledelta_temp.dat
thermo_stylecustom step temp etotal vol
thermo_modifylost warn
thermo100
# Run
timestep0.000466
run100001
unfixtemp
fixheat_swapallthermal/conductivity10z32
fixe_exchangeallave/time1010000100000f_heat_swapfilee_exchange.dat
variablethermal_conductivity equal f_e_exchange/
(0.000466*10.0*4.0*f_delta_out)*1.3806504e-23/3.405e-10/3.405e-10*sqrt(1.67e-
21/6.633e-26)*6.0/8.0
# �H�Wvariable�R�O�‫ݭ‬n�S�O�`�N�A�]���
‫ک‬Ҽ��*��t�ΡA���l���Lx=Ly=Lz�A��ɲv�p�⤽���g�L�>�� ‫���ܦ‬e_exchange/(4.0*t*L*delta_T)�A
# ���F���bin�����L��ȡA�‫�ڭק‬
�Ffix_thermal_conductivity.cpp���(������)�A�Ne_exchange�‫ק‬令�F
e_exchange += force->mvv2e * (all[0].value - all[1].value) / (domain->zprd);
�P�ɦbend_of_step()
K [�F�@�y ��e_exchange = 0.0;��,�Ԩ
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�fix_thermal
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[color=]_conductivity.cpp�A�o�˩ұo��e_exchange���u� �
W �O� @�����u�A�Ӥ��O�έ�Ӫ�fix
thermal/conductivity command�ұo�쪺�‫צ‬V�W�����u�A�Ъ`�N�I �I �I
# �ҥH�~�X�{�H�Wvariable����F���C
# �Ь ‫�ݩ‬ի�A���p��A�K�o��X��~�����G�I �I �I
fixthermal_conductivity_outallave/time1000001100000v_thermal_conductivityfiletherma
l_conductivity.dat
# Run
run10000000