[lammps-users] compute command (hopefuly, full message this time)


I do simulations of metals deformation, and I want to calculate the stress
at each atom point. I have been trying to use the compute command but I get an
error message. Even when trying to use the example in the manual I still get
the same result. The referring lines in the log file are:

******** LOG FILE ********
compute peratom all stress/atom
ERROR: Unknown command: compute peratom all stress/atom
**** END OF LOG FILE ******

Can someone please tell me what is wrong? I should emphasize that I am using an
older version from 22 January 2008, and not the newest version (at the moment,
I prefer keep on using this version, if possible).

At the end of this message I detail the full input file. The program crushes
after the first compute command (when deleting it, it crushes in the next one).

Thank you in advance,

******** INPUT FILE *************************
units metal
atom_style atomic

boundary f f f
newton off off
processors 2 2 2

pair_style eam/alloy
read_data 2bodies.xyz
pair_coeff * * Au_LAMMPS.pot 1 2

neighbor 2.0 bin
neigh_modify delay 3

region part block 0.0 180.0 0.0 180.00 0.0000 145.00 units box
region parup block 0.0 180.00 0.0 180.00 145.00 300.000 units box

group gupfix region parup
group gpart region part

timestep 0.001
thermo_style custom step temp eng epair pxx pyy
thermo 10
restart 50000 NICYCLESTAT.STA

fix nvtup gupfix nvt 10.0 10.0 0.113
fix nvtdown gpart nvt 10.0 10.0 0.113
compute peratom all stress/atom
run 5000
unfix nvtup
unfix nvtdown

displace_atoms gupfix move 0 0 -7.15 units box

fix nveup gupfix nve
fix nvedown gpart nve
velocity gupfix set 0.0 0.0 -0.003 sum yes units box
velocity gpart set 0.0 0.0 0.003 sum yes units box
run 4000
compute Satom all stress/atom
dump dstress all custom 300 dump_relax1.atom x y z c_Satom[1] c_Satom[2]
c_Satom[3] c_Satom[4] c_Satom[5] c_Satom[6]
run 6000
undump dstress
unfix nveup
unfix nvedown
**** END OF INPUT FILE ********************

It looks like somehow you built your version so that
it doesn't know about the compute stress/atom command.
If the source file for it is in the src dir and listed in
style.h, then that shouldn't happen.

But I really can't debug something for a year-old
version. It certainly works in the current version.


2009/1/23 Dan Mordehai <[email protected]>: