[gmx-developers] domain decomposition issue
francesco.oteri at gmail.com
Tue Aug 14 21:46:17 CEST 2012
Dear gromacs users and developers,
I have a question related to domain decomposition:
I have to tun multiple simulation and every step
1) In the sim X the state of simY (and simY need state from sim X)
2) getting the potential energy
right now I am testing the point1. In particular I exchange the state
between simulation X and Y two times:
the first time this permit at simulation X to get the state of Y ( and
vicecersa) while the second exchange
restore the original situatation.
I inserted the following code between lines
if ((repl_ex_nst > 0) && (step > 0) && !bLastStep &&
bExchanged = replica_exchange(fplog, cr, repl_ex, state_global,
//Performing the first exchange
exchange_state(cr->ms, Y, state_global);
//Now every node should have its part of the Y simulation
//Getting potential energy
//Performing the second exchange
exchange_state(cr->ms, Y, state_global); // I don't need to call
because nothing changed state_global dd_collect_state
//Now state Y is back to simulation Y
The problem is that this simple code gives me problem, in particular it
gives LINCS problem
in do_force the step after my code is executed.
Since forcing bNS=TRUE solves the problem, I guess there is some issue with
neighbor list updating
but I dont understand why.
I observed that in, after the last dd_partition_system, syste->natoms had
an other value compared with the value
it has at the before my code is executed.
What is my error?
Thank you in advance,
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