Dear all,
I have problems with using the OMP package in the lammps-22Feb13 version.
I compiled the code with a Makefile that worked well for the lammps-14Feb13 version
including the OMP package.
The beginning of my LAMMPS input script looks like this:
echo both
units real
atom_style full
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
package omp 4 force/neigh
read_restart e0.rs
thermo_style custom step etotal press fnorm fmax
...
I get the following output on the screen:
LAMMPS (22 Feb 2013)
using 4 OpenMP thread(s) per MPI task
units real
atom_style full
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
package omp 4 force/neigh
The code then stops (there is no additional output on the
screen for several minutes).
Has anyone encountered similar problems?
Best,
Rolf
Dear all,
I have problems with using the OMP package in the lammps-22Feb13 version.
[...]
I get the following output on the screen:
LAMMPS (22 Feb 2013)
using 4 OpenMP thread(s) per MPI task
units real
atom_style full
atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
package omp 4 force/neigh
The code then stops (there is no additional output on the
screen for several minutes).
Has anyone encountered similar problems?
this is due to a stupid bug that was introduced in the latest patch to
the USER-OMP code when trying to refactor the argument handling of the
package omp command to for future changes in the code.
here is a patch. you can also leave out the force/neigh flag. it is
the default anyway.
diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp
index bac0017..e160660 100644
--- a/src/USER-OMP/fix_omp.cpp
+++ b/src/USER-OMP/fix_omp.cpp
@@ -108,6 +108,7 @@ FixOMP::FixOMP(LAMMPS *lmp, int narg, char **arg)
_mixed = false;
else
error->all(FLERR,"Illegal package omp mode requested");
+ ++iarg;
}
// print summary of settings
at the current state of affairs, the package omp command is rarely
needed. it will automatically be inserted when you use -sf omp or
-suffix omp with the number of threads defaulting to the value of the
OMP_NUM_THREADS environment variable.
axel.