Re: [AMBER-Developers] 28 Mar release candidates for Amber11/AmberTools-1.4

From: Volodymyr Babin <vbabin.ncsu.edu>
Date: Mon, 29 Mar 2010 13:00:59 -0400 (EDT)

Hi everyone.

just my build/testing results.

amd64 linux (gentoo); gcc 4.3.4 (with some patches probably),
ifort 9.1.036, mpich-1.2.7p1-ch_shmem

1. to speed up the process and adapt the configure to my system,
   used the attached configure.diff followed by "configure -mpi intel"

2. cd src/sander && make sander.MPI && cp -p sander.MPI ../../exe
   cd src/pmemd/src && make pmemd.MPI && cp -p pmemd.MPI ../../../exe
   [or something similar]

3. ran the tests with 4 threads:

214 file comparisons passed
5 file comparisons failed
8 tests experienced errors

some errors are simply due to the incomplete build (no LES, etc),
but there were some "failures" that look more or less real:

==============================================================
cd tgtmd/change_target.ntr && ./Run.tgtmd
SANDER: Targeted MD with changing target and restraints
 Must have more residues than processors!
 Must have more residues than processors!
 Must have more residues than processors!
[2] MPI Abort by user Aborting program !
[1] MPI Abort by user Aborting program !
[3] MPI Abort by user Aborting program !
==============================================================
cd softcore && ./Run_sc
Running the Softcore potential tests
==============================================================
  Minimization test

 Running multisander version of sander Amber11
    Total processors = 4
    Number of groups = 2

[0] MPI Abort by user Aborting program !
[0] Aborting program!
forrtl: error (69): process interrupted (SIGINT)
  ./Run.min: Program error
forrtl: error (69): process interrupted (SIGINT)

  Protein-Ligand complex test
forrtl: error (69): process interrupted (SIGINT)

 Running multisander version of sander Amber11
    Total processors = 4

it looks like not a failure, but still:

SANDER BOMB in subroutine imin > 0 and numtasks > 1
 TI minimizations cannot be performed with > 2 CPUs

==============================================================
cd ti_decomp; ./Run.ti_decomp

 Running multisander version of sander Amber11
    Total processors = 4
    Number of groups = 2

diffing ti_decomp_1.out.save with ti_decomp_1.out
possible FAILURE: check ti_decomp_1.out.dif
(please find it attached; it's ~1M ... sorry)

Have a nice day,

Volodymyr


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Received on Mon Mar 29 2010 - 10:30:02 PDT
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