problem of running colvars with new version

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1

Hi LAMMPS users,

I installed newer version 29JUN-13 and 1JULY-13…

I am able to run colvars module serially but it pops out an error if ran parallelly.

Thanks in advance

Karteek Kumar

2

Hi LAMMPS users,

I installed newer version 29JUN-13 and 1JULY-13..

I am able to run colvars module serially but it pops out an error if ran
parallelly.

that has to be a (new) bug that i introduced while refactoring the
LAMMPS interface. i will look into it later today.
thanks for the report.

axel.

3

Hi LAMMPS users,

I installed newer version 29JUN-13 and 1JULY-13..

I am able to run colvars module serially but it pops out an error if ran
parallelly.

found the bug. the fix is trivial:

diff --git a/lammps/src/USER-COLVARS/fix_colvars.cpp b/lammps/src/USER-COLVARS/f
index 9968f19..f490494 100644
--- a/lammps/src/USER-COLVARS/fix_colvars.cpp
+++ b/lammps/src/USER-COLVARS/fix_colvars.cpp
@@ -605,7 +605,8 @@ void FixColvars::setup(int vflag)
   }

   // run pre-run setup in colvarproxy
- proxy->setup();
+ if (me == 0)
+ proxy->setup();

   // initialize forces
   if (strstr(update->integrate_style,"verlet") || (update->whichflag == 2))

i'm pushing it to lammps-icms right now.

ciao,
    axel.