[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.


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