Hi, I noticed that LMOD tests were disabled in the sander test suite, so
this problem may have been overlooked. I am running tests with both xmin
and lmod in sander using sander.MPI. The xmin minimizer works fine,
however, the lmod minimizer has a problem with the exact same system,
which is very strange since lmod is calling xmin for all force
computations. In $AMBERHOME/AmberTools/src/sander/force.F90 (amber18),
line 258
call mpi_bcast(xx(lcrd), 3*natom, MPI_DOUBLE_PRECISION, 0, &
commsander, ierr)
The call never returns.
! xx: global real array (holding e.g. coordinates at
position
! l15 etc., see locmem.F90)
In this case the xx array holds coords and forces. lcrd=12481,
natom=6240, commsander=0, and ierr=0. As I said the exact same system
works fine with xmin.
The lmod job works fine with serial sander.
Does anyone have any suggestion?
Many thanks,
Istvan
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Feb 24 2019 - 14:30:02 PST
