Hi All,
I am having a problem with the current version of Espresso, 3.2.0. I currently have a script with 2700 particles interacting via the DPD thermostat. I have attached the script.
When using version 3.1.1 the script runs with no problems. When using version 3.2.0 with the same .tcl script I get the following error:
background_errors 0 {013 box_l in direction 0 is too small} {013 box_l in direction 1 is too small} {013 box_l in direction 2 is too small} {002 interaction range 0.51225 in direction 0 is larger than the local box size 0.25} {002 interaction range 0.51225 in direction 1 is larger than the local box size 0.25} {002 interaction range 0.51225 in direction 2 is larger than the local box size 0.5} {013 box_l in direction 0 is too small} {013 box_l in direction 1 is too small} {013 box_l in direction 2 is too small} {002 interaction range 0.51225 in direction 0 is larger than the local box size 0.25} {002 interaction range 0.51225 in direction 1 is larger than the local box size 0.25} {002 interaction range 0.51225 in direction 2 is larger than the local box size 0.5} 1 <consent> 2 <consent> 3 <consent> 4 <consent> 5 <consent> 6 <consent> 7 <consent> 8 <consent> 9 <consent> 10 <consent> 11 <consent> 12 <consent> 13 <consent> 14 <consent> 15 <consent> 16 <consent> 17 <consent> 18 <consent> 19 <consent> 20 <consent> 21 <consent> 22 <consent> 23 <consent> 24 <consent> 25 <consent> 26 <consent> 27 <consent> 28 <consent> 29 <consent> 30 <consent> 31 <consent>
while executing
"thermostat dpd 1.0 1.0 0.11225"
(file "dpd.tcl" line 46)
it looks like the script is setting the box size on its own. To counter this I have included "setmd node_grid 4 4 2" for 32 processors and this seems to have no effect.
When the Lattice Boltzmann equation (lbfluid and thermostat LB) are used, there are no problems that I can tell.
Best Regards,
--Vincent Ustach
University of California, Davis
dpd.tcl