Problem with extract_compute using Fortran wrapper

Hello all,

I'm using the newer Fortran wrapper (from the couple/fortran2 directory) to couple with LAMMPS (17 Oct 2012 version) and I'm running into a problem using lammps_extract_compute to get values from the compute displace/atom command. The displacement array is returned with the correct size and shape but is filled with values like 6.9151E-310 which makes me think the array is allocated but not filled.

To check if this was due to something strange in my setup, I changed simple.f90 in the couple/simple directory to use the new wrapper and computed displacements for the setup in the in.lj input script in couple/simple. The Fortran code again returns and array of the correct size and shape but filled with values like 6.9301E-310 while simple.c gives values around 1E-2.

Thanks for your help,


I'm CCing Karl Hammond, who just sent me an update to the LAMMPS.F90
wrapper, but I don't think it will fix anything with extract_compute.
So hopefully
he can look at this.