[AMBER] Potential bug in sander/LMOD

From: Istvan Kolossvary <istvan.kolossvary.hu>
Date: Sun, 24 Feb 2019 17:29:11 -0500

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
! 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,


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Received on Sun Feb 24 2019 - 14:30:02 PST
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