I just followed your suggestion and used nve ensemble.
But It didnt work properly.
I still have same problem.
Now I have one question.
Can you explain me the relation between applying rotational velocity and abnormal temperature increasing?
When I removed the command for applying rotational velocity, temperature was not increased.
So I guess that rotational velocity command casuses this problem. (fix 12 in my input file)
Best regards.
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> 보낸사람: Andrew Jewett <jewett.aij@…24…> > 받는사람 : 윤홍민 <1234dndd@…1333…> > 참조 : [email protected] > 날짜: 2012년 5월 31일 목요일, 04시 22분 27초 +0900 > 제목: Re: [lammps-users] Temperature increasing > > I see one problem. You probably want to put a “fix nve” command after > the “fix langevin” command. > I have been using this: > > fix fxlan all langevin 300.0 300.0 1000.0 48279 > fix fxnve all nve > > (This is explained at > http://lammps.sandia.gov/doc/fix_langevin.html) > > If that does not fix it, try reducing the complexity of your system > and your input file and see when the problem goes away. (It looks > like you already reduced the timestep.) > Good luck. > > On Wed, May 30, 2012 at 12:31 PM, 윤홍민 <1234dndd@…1333…> wrote: > > > > Hi all. > > > > My name is Hong Min > > I want to simulate graphene. > > But its temperature increased dramatically and converged at abnormal value. > > I dont know what the problem is. > > > > > > > > I attach my input file and logfile below. > > > > > > > > -------------input--------------------------------- > > > > dimension 3 > > boundary p p p > > lattice sc 0.1 > > processors 8 1 1 > > > > units metal > > > > atom_style charge > > read_data data.graphene_rotation_run2 > > > > pair_style airebo 2.6 1 0 > > pair_coeff * * CH.airebo C > > > > ####################### groups / variables ############################### > > group bottom id <= 1008 > > group upper id <> 1009 1032 > > > > group control_x1 id = 1033 > > group control_x2 id = 1034 > > group control_y1 id = 1035 > > group control_y2 id = 1036 > > > > group control union control_y1 control_x1 control_y2 control_x2 > > group U_C union upper control > > > > neigh_modify exclude group control bottom exclude group control upper > > > > #displace_atoms upper move 3.684 17.725 0.0 units box > > > > variable x equal xcm(upper,x) > > variable y equal xcm(upper,y) > > variable z equal xcm(upper,z) > > variable fx equal fcm(upper,x) > > variable fy equal fcm(upper,y) > > variable fz equal fcm(upper,z) > > variable fsx_y1 equal f_6[1] > > variable fsy_y1 equal f_6[2] > > variable fsz_y1 equal f_6[3] > > variable fs_y1 equal f_6[4] > > variable fsx_x1 equal f_7[1] > > variable fsy_x1 equal f_7[2] > > variable fsz_x1 equal f_7[3] > > variable fs_x1 equal f_7[4] > > variable fsx_y2 equal f_8[1] > > variable fsy_y2 equal f_8[2] > > variable fsz_y2 equal f_8[3] > > variable fs_y2 equal f_8[4] > > variable fsx_x2 equal f_9[1] > > variable fsy_x2 equal f_9[2] > > variable fsz_x2 equal f_9[3] > > variable fs_x2 equal f_9[4] > > > > ####################### velocity / fix ############################### > > > > velocity all create 10.0 102486 mom yes rot yes dist gaussian units box > > > > fix 1 upper npt temp 10.0 10.0 1.0 iso 1.01325 1.01325 10.0 > > fix 2 all langevin 10.0 10.0 1.0 699483 > > fix 4 control momentum 1 linear 1 1 1 > > fix 5 upper addforce NULL NULL -0.6491 > > > > fix 6 control_y1 spring couple upper 0.5 0 0 -1 INIT > > fix 7 control_x1 spring couple upper 0.5 0 0 -1 INIT > > fix 8 control_y2 spring couple upper 0.5 0 0 -1 INIT > > fix 9 control_x2 spring couple upper 0.5 0 0 -1 INIT > > > > fix 10 control momentum 1 linear 1 1 1 > > > > neigh_modify every 1 check yes > > > > ####################### output ############################### > > > > dump 1 all atom 100 dump_rotation_run2.gra > > > > thermo 100 > > thermo_style custom step ke pe etotal temp press > > > > timestep 0.00001 > > > > run 10000 > > ####################### run2 ############################### > > > > fix 12 control move rotate 9.824 25.524 8.14 0 0 1 0.000001 units box > > run 400000000 > > write_restart restart.graphene_rotation_run2 > > > > > > > > -------------------logfile------------------------------------------------------------- > > > > KinEng PotEng TotEng Temp > > 1.337843 -7783.07 -7781.73 10 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > 3.44E+12 -0.00014 3.44E+12 2.57E+13 > > > > > > > > > > > > > > > > > > ------------------------------------------------------------------------------ > > Live Security Virtual Conference > > Exclusive live event will cover all the ways today’s security and > > threat landscape has changed and how IT managers can respond. Discussions > > will include endpoint security, mobile security and the latest in malware > > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > > _______________________________________________ > > lammps-users mailing list > > [email protected] > > https://lists.sourceforge.net/lists/listinfo/lammps-users > >
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