[lammps-users] Question about the output of local stress

Dear LAMMPS users,

I encountered a weird problem with the output of my “compute” . I defined these computes for local water stress calculations,

compute new3 water_face1 stress/atom
compute new4 water_face2 stress/atom
compute new5 water_face3 stress/atom
compute new6 water_face4 stress/atom
compute new7 water_face1 reduce sum c_new3[1] c_new3[2] c_new3[3]
compute new8 water_face2 reduce sum c_new4[1] c_new4[2] c_new4[3]
compute new9 water_face3 reduce sum c_new5[1] c_new5[2] c_new5[3]
compute new10 water_face4 reduce sum c_new6[1] c_new6[2] c_new6[3]

and use

thermo_style custom c_new7[1] c_new7[2] c_new7[3] c_new8[1] c_new8[2] c_new8[3] c_new9[1] c_new9[2] c_new9[3] c_new10[1] c_new10[2] c_new10[3]

to output those quantities.

But LAMMPS didn’t give me any outputs or error messages. The code just keep running, but no output. Until I killed the job, it gives me

Setting up run …
Memory usage per processor = 2.50987 Mbytes
Step Temp PotEng KinEng TotEng Pxx Pyy Pzz hihyfy hihyfx hihyfz hihyxy hihyxx hihyxz fpully fpullx fpullz new7[1] new7[2] new7[3] new8[1] new8[2] new8[3] new
9[1] new9[2] new9[3] new10[1] new10[2] new10[3]
=>> PBS: job killed: walltime 1816 exceeded limit 1800

If I don’t output those quantities, the code will run and write out other quantities.

Does anybody know what’s problem? Any suggestion would be most appreciated.

Best
Yajie

The commands work fine for me if I add them to bench/in.lj
and define suitable groups water_face1, etc.

Steve