ERROR: Could not find compute pressure temperature ID

Dear All

I am trying to calculate the pressure using a standard compute for pressure

compute 1 all pressure NULL

since I just want to look at the virial and I do not need the temperature contribution I write NULL instead of a giving temperature ID. So this compute does not need the compute for the temperature. But still when I run lammps I get the following error:

ERROR: Could not find compute pressure temperature ID

Does anyone know why lammps is still looking for the temperature compute?

Dear All

I am trying to calculate the pressure using a standard compute for pressure

compute 1 all pressure NULL

since I just want to look at the virial and I do not need the temperature
contribution I write NULL instead of a giving temperature ID. So this
compute does not need the compute for the temperature. But still when I run
lammps I get the following error:

ERROR: Could not find compute pressure temperature ID

Does anyone know why lammps is still looking for the temperature compute?

because you should have used:

compute 1 all pressure NULL virial

axel.

I have tried that too. Unfortunately it did not worked.

here is just in case my input script:
units metal
dimension 3
atom_style atomic
boundary p p p
neighbor 2.0 bin

read_data data.Hg.dp.N1000.lxlz.d13.69.relaxed

pair_style hgnodd 9.0 # cutoff

pair_coeff 1 1 8.2464E13 1.97475E-2 8.40841E-5 -2.58717E-8 12.48 0.44 3.56 235.0 # itype, jtype, A0, a0, a1, a2, alpha, beta, R0, T

compute 1 all pressure NULL virial

fix 1 all nve
velocity all create 235.0 4928459 rot yes dist gaussian

timestep 0.001
thermo_style custom step pe ke etotal temp

thermo 1
run 1000

and here is the error message:
:~/Simulations/nodd$ ./lmp_openmpi < in.nodd
LAMMPS (30 Sep 2013)
Reading data file …
orthogonal box = (0 0 0) to (24.56 24.56 100)
1 by 1 by 1 MPI processor grid
1000 atoms
ERROR: Could not find compute pressure temperature ID (…/compute_pressure.cpp:58)

I have tried that too. Unfortunately it did not worked.
here is just in case my input script:
units metal
dimension 3
atom_style atomic
boundary p p p
neighbor 2.0 bin

read_data data.Hg.dp.N1000.lxlz.d13.69.relaxed

pair_style hgnodd 9.0 # cutoff

pair_coeff 1 1 8.2464E13 1.97475E-2 8.40841E-5 -2.58717E-8 12.48
0.44 3.56 235.0 # itype, jtype, A0, a0, a1, a2, alpha, beta, R0, T

compute 1 all pressure NULL virial

fix 1 all nve
velocity all create 235.0 4928459 rot yes dist gaussian

timestep 0.001
thermo_style custom step pe ke etotal temp

thermo 1
run 1000

and here is the error message:
:~/Simulations/nodd$ ./lmp_openmpi < in.nodd
LAMMPS (30 Sep 2013)
Reading data file ...
  orthogonal box = (0 0 0) to (24.56 24.56 100)
  1 by 1 by 1 MPI processor grid
  1000 atoms
ERROR: Could not find compute pressure temperature ID
(../compute_pressure.cpp:58)

please update to the current version of LAMMPS. the feature that you
want to use depends on code that was only recently included as shown
by the annotated git listing below.

284c1f2d (sjplimp 2007-01-30 00:31:11 +0000 50) // insure it is
valid for temperature computation
284c1f2d (sjplimp 2007-01-30 00:31:11 +0000 51)
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 52) if
(strcmp(arg[3],"NULL") == 0) id_temp = NULL;
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 53) else {
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 54) int n = strlen(arg[3]) + 1;
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 55) id_temp = new char[n];
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 56) strcpy(id_temp,arg[3]);
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 57)
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 58) int icompute =
modify->find_compute(id_temp);
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 59) if (icompute < 0)
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 60)
error->all(FLERR,"Could not find compute pressure temperature ID")
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 61) if
(modify->compute[icompute]->tempflag == 0)
d54bd651 (sjplimp 2014-03-19 19:00:18 +0000 62)
error->all(FLERR,"Compute pressure temperature ID does not "
d54bd651 (sjplimp 2014-03-19 19:00:18 +0000 63)
"compute temperature");
92d0ee3c (sjplimp 2014-02-10 20:44:43 +0000 64) }

ok, thanks! I downloaded the latest developer release dated by April 2 2014.

It works now!