On Mon, Apr 19, 2010, Mark Williamson wrote:
>
> Ok, I've got some results. First off, I applied this modification to
> PMEMD 10
> I think my change
> has not had a significantly detrimental effect on the performance. Would
> you agree with this?
First, by "this modification" do you mean the small patch below; second,
should I go ahead and add this to Amber11?
...thx...dave
===============================================================================
With reference to the PMEMD test fails with recent mpich2 versions,
I find the following patch works well for me:
--- a/src/pmemd/src/gb_parallel.fpp
+++ b/src/pmemd/src/gb_parallel.fpp
.. -305,14 +305,20 .. subroutine gb_mpi_gathervec(atm_cnt, vec)
integer :: atm_cnt
double precision :: vec(3, atm_cnt)
+ double precision :: recv_buf(3, atm_cnt)
! Local variables:
call mpi_gatherv(vec(1, atm_offsets(mytaskid) + 1), &
vec_rcvcnts(mytaskid), mpi_double_precision, &
- vec, vec_rcvcnts, vec_offsets, &
+ recv_buf, vec_rcvcnts, vec_offsets, &
mpi_double_precision, 0, mpi_comm_world, err_code_mpi)
+ if (mytaskid == 0) then
+ vec = recv_buf
+ end if
+
+
return
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Received on Tue Apr 20 2010 - 05:00:02 PDT
